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2025 Volume 40 Issue 3
2025, 40(3): 1-9
doi: 10.3866/PKU.DXHX202402007
Abstract:
Theoretical chemistry delves into the essence of chemical reactions, and computational chemistry is widely recognized for its versatile applicability. Together, they significantly enhance interdisciplinary integration. This paper examines the use of these disciplines to foster interdisciplinary development within educational settings, particularly under the “Modernization of Chinese Education” initiative. It introduces a novel integration of cutting-edge lectures into graduate theoretical and computational chemistry course. This curriculum design seeks to dismantle cognitive barriers and break down information silos of students, fostering a comprehensive cognitive framework that connects specific points to a broader knowledge network, highlighting the integral role of theoretical and computational chemistry within the wider discipline of chemistry and other natural sciences. The paper details the top-level design and practical implementation of the “Theoretical and Computational Chemistry” course at Jilin University, showing an innovative teaching mode centered around “fundamental theory + specialized lectures + practical exercises”, to achieve an educational synergy described by the formula “1+1+1>3”. The study aims to provide referenceable insights and methodologies for enhancing theoretical and computational chemistry course at universities, aligning with the evolving demands of modern Chinese education.
Theoretical chemistry delves into the essence of chemical reactions, and computational chemistry is widely recognized for its versatile applicability. Together, they significantly enhance interdisciplinary integration. This paper examines the use of these disciplines to foster interdisciplinary development within educational settings, particularly under the “Modernization of Chinese Education” initiative. It introduces a novel integration of cutting-edge lectures into graduate theoretical and computational chemistry course. This curriculum design seeks to dismantle cognitive barriers and break down information silos of students, fostering a comprehensive cognitive framework that connects specific points to a broader knowledge network, highlighting the integral role of theoretical and computational chemistry within the wider discipline of chemistry and other natural sciences. The paper details the top-level design and practical implementation of the “Theoretical and Computational Chemistry” course at Jilin University, showing an innovative teaching mode centered around “fundamental theory + specialized lectures + practical exercises”, to achieve an educational synergy described by the formula “1+1+1>3”. The study aims to provide referenceable insights and methodologies for enhancing theoretical and computational chemistry course at universities, aligning with the evolving demands of modern Chinese education.
2025, 40(3): 10-15
doi: 10.12461/PKU.DXHX202402058
Abstract:
In density functional theory (DFT) quantum chemistry calculations, it is necessary to set parameters for the exchange-correlation functional. Consequently, electronic exchange interaction becomes an important physical quantity frequently mentioned in computational chemistry courses. To facilitate students’ better understanding of exchange interaction, this article uses helium and carbon atoms as examples to discuss the difference between exchange interaction and the common Coulomb interaction, explain why the exchange interaction originates from the Pauli exclusion principle, and illustrate how Hund’s rule can be understood through the exchange interaction.
In density functional theory (DFT) quantum chemistry calculations, it is necessary to set parameters for the exchange-correlation functional. Consequently, electronic exchange interaction becomes an important physical quantity frequently mentioned in computational chemistry courses. To facilitate students’ better understanding of exchange interaction, this article uses helium and carbon atoms as examples to discuss the difference between exchange interaction and the common Coulomb interaction, explain why the exchange interaction originates from the Pauli exclusion principle, and illustrate how Hund’s rule can be understood through the exchange interaction.
2025, 40(3): 16-22
doi: 10.12461/PKU.DXHX202403010
Abstract:
This paper explores the “Iodine-Catalyzed Chlorination Reaction of Chlorobenzene”, a topic derived from a question in the 2021 National College Entrance Examination chemistry paper for Zhejiang, which embodies a myriad of fundamental chemical concepts and theories. Previous work has delved into this topic, yet their findings diverged from the descriptions provided in the exam paper. Utilizing Density Functional Theory (DFT) calculations, this study conducts a comprehensive reexamination of the reaction, identifying the catalytically active component and its formation mechanism. It elucidates the molecular mechanisms, thermodynamics, and kinetics of the chlorination reaction of chlorobenzene, evaluates the reactivity of ortho, meta, and para substitutions, and investigates the impact of electronic and steric effects on the reactivity. The computational results align with the description in the exam paper, affirming the question’s precision and scientific accuracy. The insights gained from this research significantly contribute to students’ deeper understanding of electrophilic aromatic substitution reactions in aromatic compounds.
This paper explores the “Iodine-Catalyzed Chlorination Reaction of Chlorobenzene”, a topic derived from a question in the 2021 National College Entrance Examination chemistry paper for Zhejiang, which embodies a myriad of fundamental chemical concepts and theories. Previous work has delved into this topic, yet their findings diverged from the descriptions provided in the exam paper. Utilizing Density Functional Theory (DFT) calculations, this study conducts a comprehensive reexamination of the reaction, identifying the catalytically active component and its formation mechanism. It elucidates the molecular mechanisms, thermodynamics, and kinetics of the chlorination reaction of chlorobenzene, evaluates the reactivity of ortho, meta, and para substitutions, and investigates the impact of electronic and steric effects on the reactivity. The computational results align with the description in the exam paper, affirming the question’s precision and scientific accuracy. The insights gained from this research significantly contribute to students’ deeper understanding of electrophilic aromatic substitution reactions in aromatic compounds.
2025, 40(3): 23-29
doi: 10.12461/PKU.DXHX202403023
Abstract:
This experiment aims to train undergraduate students to use Excel to generate cross-sectional contour maps of π molecular orbitals through the Hückel molecular orbital (HMO) method. These maps can intuitively display the π electron distribution and properties of simple conjugate systems, such as butadiene and benzene. The contour maps generated from this experiment can be used to address specific chemical problems and summarize chemical principles, such as the relationship between the number of nodal surfaces and energy levels of π orbitals, and determining the stereoselectivity of electrocyclization reactions. By combining quantum chemical calculations with molecular structural property predictions, this experiment helps undergraduate students master the application of molecular orbital theory and is easy to promote.
This experiment aims to train undergraduate students to use Excel to generate cross-sectional contour maps of π molecular orbitals through the Hückel molecular orbital (HMO) method. These maps can intuitively display the π electron distribution and properties of simple conjugate systems, such as butadiene and benzene. The contour maps generated from this experiment can be used to address specific chemical problems and summarize chemical principles, such as the relationship between the number of nodal surfaces and energy levels of π orbitals, and determining the stereoselectivity of electrocyclization reactions. By combining quantum chemical calculations with molecular structural property predictions, this experiment helps undergraduate students master the application of molecular orbital theory and is easy to promote.
2025, 40(3): 30-35
doi: 10.12461/PKU.DXHX202403088
Abstract:
Given the traditional experimental teaching for the synthesis of CO2 reduction photocatalyst has not yet fully enabled students to understand the photocatalytic reduction process, and failed to get in touch with the latest frontiers of scientific research. In this paper, a virtual simulation experiment of CO2 reduction photocatalyst based on high-throughput screening and property analysis is developed. A multi-functional virtual simulation platform with full participation, timely information feedback and operation guidance is provided for students. The method significantly reduces the time cost of the experiment and greatly enhances the experimental efficiency. This virtual simulation has successfully captured students’ interest from both scientific and innovative perspectives, and has achieved excellent outcomes following implementation.
Given the traditional experimental teaching for the synthesis of CO2 reduction photocatalyst has not yet fully enabled students to understand the photocatalytic reduction process, and failed to get in touch with the latest frontiers of scientific research. In this paper, a virtual simulation experiment of CO2 reduction photocatalyst based on high-throughput screening and property analysis is developed. A multi-functional virtual simulation platform with full participation, timely information feedback and operation guidance is provided for students. The method significantly reduces the time cost of the experiment and greatly enhances the experimental efficiency. This virtual simulation has successfully captured students’ interest from both scientific and innovative perspectives, and has achieved excellent outcomes following implementation.
2025, 40(3): 36-41
doi: 10.12461/PKU.DXHX202403096
Abstract:
The Bohrium scientific computing cloud platform offers several advantages, including easily configurable computing environments, straightforward software installation, seamless member collaboration, and abundant computing resources. These features address common issues in traditional computational simulation courses, such as software installation difficulties and the disconnect between theory learning and practical application. The platform provides significant convenience for teaching computational simulations in materials science and chemistry, thereby greatly improving teaching efficiency. This paper highlights the features and educational advantages of the Bohrium platform, and demonstrates the design of experimental cases, including molecular modeling and molecular dynamics simulation based on the Bohrium platform.
The Bohrium scientific computing cloud platform offers several advantages, including easily configurable computing environments, straightforward software installation, seamless member collaboration, and abundant computing resources. These features address common issues in traditional computational simulation courses, such as software installation difficulties and the disconnect between theory learning and practical application. The platform provides significant convenience for teaching computational simulations in materials science and chemistry, thereby greatly improving teaching efficiency. This paper highlights the features and educational advantages of the Bohrium platform, and demonstrates the design of experimental cases, including molecular modeling and molecular dynamics simulation based on the Bohrium platform.
2025, 40(3): 42-51
doi: 10.12461/PKU.DXHX202403104
Abstract:
The combination of cephalosporins and alcohol, commonly known as “taking cephalosporin with alcohol”, has frequently led to clinical tragedies. Traditionally, this is attributed to the inhibition of aldehyde dehydrogenase 2 (ALDH2) by the methylthiotetrazole or methyltriazine side chains present in certain cephalosporin antibiotics, resulting in acetaldehyde accumulation and toxicity (disulfiram-like reaction). However, recent clinical cases show that evencephalosporins lacking these side chains, such as ceftazidime, can cause acetaldehyde accumulation, suggesting a potential new mechanism that the existing explanation does not cover. During the lecture, the authors inspired students to apply computational simulation tools to explore everyday chemical phenomena, such as the “cephalosporin with alcohol” scenario. This study uses molecular docking, molecular dynamics simulation, and molecular mechanics Poisson-Boltzmann surface area (MMPBSA) calculations to investigate binding modes of cephoperazone, ceftriaxone, and ceftazidime with ALDH2, uncovering a new mechanism of interaction between cephalosporins and ALDH2. This case study not only provides a deeper scientific explanation of the popular online phrase "taking cephalosporin with alcohol is danger to health" but also encourages students to explore the scientific basis of everyday chemical phenomena. More importantly, it offers novel insights and theoretical evidence for the molecular mechanisms underlying clinical tragedies caused by cephalosporin-alcohol interactions.
The combination of cephalosporins and alcohol, commonly known as “taking cephalosporin with alcohol”, has frequently led to clinical tragedies. Traditionally, this is attributed to the inhibition of aldehyde dehydrogenase 2 (ALDH2) by the methylthiotetrazole or methyltriazine side chains present in certain cephalosporin antibiotics, resulting in acetaldehyde accumulation and toxicity (disulfiram-like reaction). However, recent clinical cases show that evencephalosporins lacking these side chains, such as ceftazidime, can cause acetaldehyde accumulation, suggesting a potential new mechanism that the existing explanation does not cover. During the lecture, the authors inspired students to apply computational simulation tools to explore everyday chemical phenomena, such as the “cephalosporin with alcohol” scenario. This study uses molecular docking, molecular dynamics simulation, and molecular mechanics Poisson-Boltzmann surface area (MMPBSA) calculations to investigate binding modes of cephoperazone, ceftriaxone, and ceftazidime with ALDH2, uncovering a new mechanism of interaction between cephalosporins and ALDH2. This case study not only provides a deeper scientific explanation of the popular online phrase "taking cephalosporin with alcohol is danger to health" but also encourages students to explore the scientific basis of everyday chemical phenomena. More importantly, it offers novel insights and theoretical evidence for the molecular mechanisms underlying clinical tragedies caused by cephalosporin-alcohol interactions.
2025, 40(3): 52-61
doi: 10.3866/PKU.DXHX202403112
Abstract:
Innovative education is essential for cultivating highly skilled innovative talents. Integrating cutting-edge scientific research findings and methodologies into classroom teaching can offer students a more comprehensive, practical, and forward-looking educational experience. This experimental design encompasses the steps of constructing crystal structure models, optimizing crystal structures, calculating band structures, and catalyzing compound decomposition in computational materials science. It aims to help students grasp the fundamental principles, processes, and analytical methods of first principles calculations, connect theory with practical engineering problems, and nurture their ability to employ modern engineering tools and novel technologies to identify, analyze, and resolve intricate engineering problems.
Innovative education is essential for cultivating highly skilled innovative talents. Integrating cutting-edge scientific research findings and methodologies into classroom teaching can offer students a more comprehensive, practical, and forward-looking educational experience. This experimental design encompasses the steps of constructing crystal structure models, optimizing crystal structures, calculating band structures, and catalyzing compound decomposition in computational materials science. It aims to help students grasp the fundamental principles, processes, and analytical methods of first principles calculations, connect theory with practical engineering problems, and nurture their ability to employ modern engineering tools and novel technologies to identify, analyze, and resolve intricate engineering problems.
Application of Theoretical Calculation with Fun Practice in Raman Spectroscopy Experimental Teaching
2025, 40(3): 62-67
doi: 10.12461/PKU.DXHX202404045
Abstract:
The blended teaching model that integrates theoretical calculations with interesting practical exercises is an important approach to improving the quality of Raman spectroscopy education. Given the complex theoretical concepts and high teaching difficulty characteristic of this subject, the use of density functional theory (DFT) and finite-difference time-domain (FDTD) theory in an interactive and practical teaching format helps students gain a deeper, more comprehensive, and flexible understanding of Raman spectroscopy. This approach not only improves students’ hands-on skills and research innovation abilities, but also provides new strategies for enhancing teaching effectiveness and cultivating professional talents.
The blended teaching model that integrates theoretical calculations with interesting practical exercises is an important approach to improving the quality of Raman spectroscopy education. Given the complex theoretical concepts and high teaching difficulty characteristic of this subject, the use of density functional theory (DFT) and finite-difference time-domain (FDTD) theory in an interactive and practical teaching format helps students gain a deeper, more comprehensive, and flexible understanding of Raman spectroscopy. This approach not only improves students’ hands-on skills and research innovation abilities, but also provides new strategies for enhancing teaching effectiveness and cultivating professional talents.
2025, 40(3): 68-75
doi: 10.12461/PKU.DXHX202404057
Abstract:
The E2 elimination reaction of halohydrocarbon is one of the most important reactions in foundational organic chemistry courses, however, the lack of visual description makes it difficult for undergraduates to understand the mechanism. This study designs a computational chemistry experiment for undergraduate chemistry majors, utilizing quantum chemical calculations to elucidate the detailed mechanism of E2 elimination and its competition mechanism with SN2 nucleophilic substitution. In this experiment, we obtained thermodynamic and kinetic properties of E2 elimination reaction, helping students understand fundamental concepts such as Zaitsev’s rule, selectivity, reaction thermodynamics, reaction kinetics, transition states, and reaction coordinates, which are integral to both organic and physical chemistry. The primary goal of this experiment is to train students in using computational chemistry methods to solve chemical problems, thereby enhancing their scientific research skills and scientific research literacy.
The E2 elimination reaction of halohydrocarbon is one of the most important reactions in foundational organic chemistry courses, however, the lack of visual description makes it difficult for undergraduates to understand the mechanism. This study designs a computational chemistry experiment for undergraduate chemistry majors, utilizing quantum chemical calculations to elucidate the detailed mechanism of E2 elimination and its competition mechanism with SN2 nucleophilic substitution. In this experiment, we obtained thermodynamic and kinetic properties of E2 elimination reaction, helping students understand fundamental concepts such as Zaitsev’s rule, selectivity, reaction thermodynamics, reaction kinetics, transition states, and reaction coordinates, which are integral to both organic and physical chemistry. The primary goal of this experiment is to train students in using computational chemistry methods to solve chemical problems, thereby enhancing their scientific research skills and scientific research literacy.
2025, 40(3): 76-82
doi: 10.12461/PKU.DXHX202404119
Abstract:
The basicity strength and stability order of three isomers of diazine in the gas phase were compared by using computational quantum chemistry methods at the B3LYP/6-311+g (d,p) level. The calculation results indicate that the order of basicity strength is pyridazine > pyrimidine > pyrazine. Based on single point energy calculations of optimized structures, the stability order of the isomers is pyrimidine > pyrazine > pyridazine. Similarly, the stability of their conjugated acids follows the same trend: pyrimidine-H > pyrazine-H > pyridazine-H. The distinct thermodynamic properties of pyridazine, such as its combustion heat and standard enthalpy of formation, were qualitatively explained using frontier orbital theory. Incorporating computational chemistry into the teaching of organic acid-base properties and stability helps students deeply understand key concepts, such as Lewis acid-base properties, isodesmic reactions, highest occupied molecular orbitals (HOMO), lowest unoccupied molecular orbitals (LUMO), frontier orbital gaps, and hybrid orbital theory. This approach significantly enhances teaching effectiveness and serves as a valuable tool for improving the quality of organic chemistry education.
The basicity strength and stability order of three isomers of diazine in the gas phase were compared by using computational quantum chemistry methods at the B3LYP/6-311+g (d,p) level. The calculation results indicate that the order of basicity strength is pyridazine > pyrimidine > pyrazine. Based on single point energy calculations of optimized structures, the stability order of the isomers is pyrimidine > pyrazine > pyridazine. Similarly, the stability of their conjugated acids follows the same trend: pyrimidine-H > pyrazine-H > pyridazine-H. The distinct thermodynamic properties of pyridazine, such as its combustion heat and standard enthalpy of formation, were qualitatively explained using frontier orbital theory. Incorporating computational chemistry into the teaching of organic acid-base properties and stability helps students deeply understand key concepts, such as Lewis acid-base properties, isodesmic reactions, highest occupied molecular orbitals (HOMO), lowest unoccupied molecular orbitals (LUMO), frontier orbital gaps, and hybrid orbital theory. This approach significantly enhances teaching effectiveness and serves as a valuable tool for improving the quality of organic chemistry education.
2025, 40(3): 83-91
doi: 10.12461/PKU.DXHX202405018
Abstract:
This work introduces an exploratory computational chemistry experiment for senior undergraduate and graduate students. The experiment employs commonly available quantum chemistry software, Gaussian and GaussView, and applies density functional theory (DFT) and time-dependent density functional theory (TDDFT), to perform ground- and excited-state geometry optimization, property analysis of an organic molecule (i.e., binaphthalene) with circularly polarized luminescence (CPL) phenomenon. Then, the computational protocols of trivial physical parameters (i.e., emission dissymmetry factors, glum) are introduced in this experiment. This experiment familiarizes students with the concepts and applications of CPL and glum, teaches them the protocols of excited-state calculations, and enables them to apply these skills to their research.
This work introduces an exploratory computational chemistry experiment for senior undergraduate and graduate students. The experiment employs commonly available quantum chemistry software, Gaussian and GaussView, and applies density functional theory (DFT) and time-dependent density functional theory (TDDFT), to perform ground- and excited-state geometry optimization, property analysis of an organic molecule (i.e., binaphthalene) with circularly polarized luminescence (CPL) phenomenon. Then, the computational protocols of trivial physical parameters (i.e., emission dissymmetry factors, glum) are introduced in this experiment. This experiment familiarizes students with the concepts and applications of CPL and glum, teaches them the protocols of excited-state calculations, and enables them to apply these skills to their research.
2025, 40(3): 92-99
doi: 10.12461/PKU.DXHX202405072
Abstract:
Esterification reactions are an important class of chemical reactions, typically involving the reaction between alcohols and carboxylic acids under acid catalysis to form esters via dehydration. This paper uses several typical esterification reactions as examples and explore three common esterification mechanisms at the molecular level: addition-elimination, carbocation, and acyl cation mechanisms. Both the thermodynamic and kinetic properties of the reactions are examined. The calculated results provide intuitive physical images and quantitative support for understanding qualitative descriptions of esterification reactions found in organic chemistry textbooks, such as “The mechanism of esterification reaction depends on the types of carboxylic acids and alcohols”, “The acid eliminates the hydroxyl group, and the alcohol loses a hydrogen atom in esterification reaction”, and “Esterification reactions are slow and reversible”. These findings offer students a deeper, more comprehensive understanding of esterification reactions. This paper can serve as a teaching case to guide undergraduates in learning computational chemistry, emphasizing the important role of computational chemistry in elucidating the relationship between molecular structures and properties.
Esterification reactions are an important class of chemical reactions, typically involving the reaction between alcohols and carboxylic acids under acid catalysis to form esters via dehydration. This paper uses several typical esterification reactions as examples and explore three common esterification mechanisms at the molecular level: addition-elimination, carbocation, and acyl cation mechanisms. Both the thermodynamic and kinetic properties of the reactions are examined. The calculated results provide intuitive physical images and quantitative support for understanding qualitative descriptions of esterification reactions found in organic chemistry textbooks, such as “The mechanism of esterification reaction depends on the types of carboxylic acids and alcohols”, “The acid eliminates the hydroxyl group, and the alcohol loses a hydrogen atom in esterification reaction”, and “Esterification reactions are slow and reversible”. These findings offer students a deeper, more comprehensive understanding of esterification reactions. This paper can serve as a teaching case to guide undergraduates in learning computational chemistry, emphasizing the important role of computational chemistry in elucidating the relationship between molecular structures and properties.
2025, 40(3): 100-107
doi: 10.12461/PKU.DXHX202405074
Abstract:
Energy decomposition analysis (EDA) is a quantitative theoretical method for studying molecular interactions. It has been widely applied in various fields including molecule self-assembly, drug design, mechanism of chemical reactions, and development of force fields. The existing undergraduate chemistry curriculum, however, often provides superficial explanations of molecular interactions, sometimes with inconsistencies. To deepen undergraduates’ understanding of molecular interactions, this article briefly outlines the basic concepts of EDA and introduces the representative GKS-EDA method, along with its study of multi-body effects in hexamer water systems.
Energy decomposition analysis (EDA) is a quantitative theoretical method for studying molecular interactions. It has been widely applied in various fields including molecule self-assembly, drug design, mechanism of chemical reactions, and development of force fields. The existing undergraduate chemistry curriculum, however, often provides superficial explanations of molecular interactions, sometimes with inconsistencies. To deepen undergraduates’ understanding of molecular interactions, this article briefly outlines the basic concepts of EDA and introduces the representative GKS-EDA method, along with its study of multi-body effects in hexamer water systems.
2025, 40(3): 108-115
doi: 10.12461/PKU.DXHX202405098
Abstract:
Combined with the important teaching content of the undergraduate computational chemistry course, this paper presents a quantum chemical computation case study. Using density functional theory (DFT) methods, the electronic structure and frontier molecular orbitals of metal selenium complexes are analyzed to identify potential reactive sites for their reactions with olefins. Reaction pathways are designed, reaction energy barriers are calculated, and the most efficient metal selenium complexes for ethylene separation and purification are predicted. The quantitative and intuitive description of the stereoselectivity of reactions aims to enable students to understand the relationship between chemical reactions and molecular orbital analysis. Additionally, this study enhances students’ comprehension of factors influencing reaction mechanisms and strengthens their understanding and application of fundamental theoretical concepts, such as electronic effects, frontier molecular orbital symmetry, and the principles of molecular orbital interactions.
Combined with the important teaching content of the undergraduate computational chemistry course, this paper presents a quantum chemical computation case study. Using density functional theory (DFT) methods, the electronic structure and frontier molecular orbitals of metal selenium complexes are analyzed to identify potential reactive sites for their reactions with olefins. Reaction pathways are designed, reaction energy barriers are calculated, and the most efficient metal selenium complexes for ethylene separation and purification are predicted. The quantitative and intuitive description of the stereoselectivity of reactions aims to enable students to understand the relationship between chemical reactions and molecular orbital analysis. Additionally, this study enhances students’ comprehension of factors influencing reaction mechanisms and strengthens their understanding and application of fundamental theoretical concepts, such as electronic effects, frontier molecular orbital symmetry, and the principles of molecular orbital interactions.
2025, 40(3): 116-123
doi: 10.12461/PKU.DXHX202405141
Abstract:
Magnetic susceptibility measurement of metal complexes is a classic experiment in undergraduate physical chemistry courses, traditionally performed using a Gouy magnetic balance to determine the electron configuration of the central ion. This process is closely related to the theoretical framework of crystal field theory. To enhance students’ understanding of the impact of electronic structure on the the microstructure and stability of the complexes, computational chemistry methods have been integrated into this experiment. Using Gaussian software, the high-spin and low-spin electronic configurations of the central ions in FeSO4·7H2O and K4Fe(CN)6·3H2O were calculated. This approach transforms the abstract and complex concept of electronic arrangements into a tangible comparison of energy and bond length, where the lower energy configuration corresponds to the more favorable spin state. Additionally, the optimized geometries from the calculations were compared with single-crystal X-ray diffraction data to validate the stable structures. By bridging experimental results, computational findings, and theoretical knowledge, this improved experiment cultivates students' ability to integrate experimental and theoretical approaches and to connect macroscopic observations with microscopic insights. Furthermore, it inspires senior undergraduates to engage more deeply in experimentation and enhances their comprehensive experimental skills.
Magnetic susceptibility measurement of metal complexes is a classic experiment in undergraduate physical chemistry courses, traditionally performed using a Gouy magnetic balance to determine the electron configuration of the central ion. This process is closely related to the theoretical framework of crystal field theory. To enhance students’ understanding of the impact of electronic structure on the the microstructure and stability of the complexes, computational chemistry methods have been integrated into this experiment. Using Gaussian software, the high-spin and low-spin electronic configurations of the central ions in FeSO4·7H2O and K4Fe(CN)6·3H2O were calculated. This approach transforms the abstract and complex concept of electronic arrangements into a tangible comparison of energy and bond length, where the lower energy configuration corresponds to the more favorable spin state. Additionally, the optimized geometries from the calculations were compared with single-crystal X-ray diffraction data to validate the stable structures. By bridging experimental results, computational findings, and theoretical knowledge, this improved experiment cultivates students' ability to integrate experimental and theoretical approaches and to connect macroscopic observations with microscopic insights. Furthermore, it inspires senior undergraduates to engage more deeply in experimentation and enhances their comprehensive experimental skills.
2025, 40(3): 124-131
doi: 10.12461/PKU.DXHX202405145
Abstract:
A Python-based teaching code has been developed to numerically verify fundamental quantum mechanical concepts, such as orthonormality, eigen spectrum, and uncertainty relations. This tool is applicable for teaching or conducting numerical experiments in structural chemistry courses for students majoring in Chemistry, Materials Science, and related fields. The techniques described can be extended to more complex one-dimensional systems, including harmonic and anharmonic oscillators, the radial wavefunctions of hydrogen-like atoms, and double or multiple potential wells, which are common problems in chemistry. Teaching practices in materials chemistry program at UPC have shown that most students can understand the material and independently implement computational codes, thereby deepening their comprehension of course content.
A Python-based teaching code has been developed to numerically verify fundamental quantum mechanical concepts, such as orthonormality, eigen spectrum, and uncertainty relations. This tool is applicable for teaching or conducting numerical experiments in structural chemistry courses for students majoring in Chemistry, Materials Science, and related fields. The techniques described can be extended to more complex one-dimensional systems, including harmonic and anharmonic oscillators, the radial wavefunctions of hydrogen-like atoms, and double or multiple potential wells, which are common problems in chemistry. Teaching practices in materials chemistry program at UPC have shown that most students can understand the material and independently implement computational codes, thereby deepening their comprehension of course content.
2025, 40(3): 132-139
doi: 10.12461/PKU.DXHX202405154
Abstract:
Eriochrome Black T (EBT) is a widely used metal ion indicator, whose color varies with the pH of the solution and differs significantly from the color of its metal ion complexes. This makes it an effective tool for indicating reaction endpoints, with broad applications in analytical chemistry. In this study, computational chemistry methods were used to investigate the molecular structure of EBT and its complexes with typical metal ions (Ca2+ and Mg2+), calculate their UV-visible electronic spectra, and analyze the intrinsic relationship between molecular structure and electronic spectra. Additionally, UV-visible absorption spectroscopy was employed to measure the absorption spectra of EBT solutions and its calcium and magnesium complexes under varying pH conditions. By integrating theoretical and experimental approaches, this study elucidates the mechanisms behind the coloration and color change of EBT, providing insights into the structure-property relationship of this indicator.
Eriochrome Black T (EBT) is a widely used metal ion indicator, whose color varies with the pH of the solution and differs significantly from the color of its metal ion complexes. This makes it an effective tool for indicating reaction endpoints, with broad applications in analytical chemistry. In this study, computational chemistry methods were used to investigate the molecular structure of EBT and its complexes with typical metal ions (Ca2+ and Mg2+), calculate their UV-visible electronic spectra, and analyze the intrinsic relationship between molecular structure and electronic spectra. Additionally, UV-visible absorption spectroscopy was employed to measure the absorption spectra of EBT solutions and its calcium and magnesium complexes under varying pH conditions. By integrating theoretical and experimental approaches, this study elucidates the mechanisms behind the coloration and color change of EBT, providing insights into the structure-property relationship of this indicator.
2025, 40(3): 140-147
doi: 10.12461/PKU.DXHX202405164
Abstract:
Integrating theoretical simulation courses into undergraduate education for chemistry and materials science is of great significance for cultivating modern chemistry talents. Using the simulation methods and software developed by our research group, we designed two simulation experiments: "Construction of the Potential Energy Surface for H2 Dissociation on the Cu(111) Surface" and "Characterization and Simulation of Acidity on Zeolite Molecular Sieve Surfaces". These experiments aim to deepen the undergraduates’ comprehension of theoretical simulations and highlight the transformative advancements driven by artificial intelligence technology.
Integrating theoretical simulation courses into undergraduate education for chemistry and materials science is of great significance for cultivating modern chemistry talents. Using the simulation methods and software developed by our research group, we designed two simulation experiments: "Construction of the Potential Energy Surface for H2 Dissociation on the Cu(111) Surface" and "Characterization and Simulation of Acidity on Zeolite Molecular Sieve Surfaces". These experiments aim to deepen the undergraduates’ comprehension of theoretical simulations and highlight the transformative advancements driven by artificial intelligence technology.
2025, 40(3): 148-152
doi: 10.12461/PKU.DXHX202405166
Abstract:
Understanding abstract electrochemical interface phenomena is a key challenge in electrochemical education. Classical density functional theory (CDFT) calculations enable the visualization of ion density distributions at electrochemical interfaces. Introducing CDFT in the classroom facilitates the clear visualization of electrochemical interfaces, helping students grasp the mechanisms of electrochemical processes. Furthermore, this approach facilitates exploration of applications in advanced fields such as chemical power sources and enhanced oil recovery. Consequently, this approach significantly enhances teaching effectiveness and inspires students' enthusiasm for learning.
Understanding abstract electrochemical interface phenomena is a key challenge in electrochemical education. Classical density functional theory (CDFT) calculations enable the visualization of ion density distributions at electrochemical interfaces. Introducing CDFT in the classroom facilitates the clear visualization of electrochemical interfaces, helping students grasp the mechanisms of electrochemical processes. Furthermore, this approach facilitates exploration of applications in advanced fields such as chemical power sources and enhanced oil recovery. Consequently, this approach significantly enhances teaching effectiveness and inspires students' enthusiasm for learning.
2025, 40(3): 153-159
doi: 10.12461/PKU.DXHX202405172
Abstract:
Beckmann rearrangement is a classical reaction in the courses of organic chemistry. However, mainstream textbooks often lack detailed explanations of its reaction mechanism, leaving students with a superficial understanding. This study investigates the Beckmann rearrangement mechanism of three types of ketoxime structures under two different proton sources using quantum chemical calculations. The detailed comparison and analysis provide insights into rearrangement process, including the migration rules of cis- and trans-ketoxime structures. Additionally, the electronic structures of the σ-type and π-type nitrilium ion intermediates are analyzed through frontier molecular orbital theory. This work aims to deepen students’ understanding of Beckmann rearrangement and introduce them to the application of theoretical computational chemistry in studying chemical reactions and their underlying mechanisms.
Beckmann rearrangement is a classical reaction in the courses of organic chemistry. However, mainstream textbooks often lack detailed explanations of its reaction mechanism, leaving students with a superficial understanding. This study investigates the Beckmann rearrangement mechanism of three types of ketoxime structures under two different proton sources using quantum chemical calculations. The detailed comparison and analysis provide insights into rearrangement process, including the migration rules of cis- and trans-ketoxime structures. Additionally, the electronic structures of the σ-type and π-type nitrilium ion intermediates are analyzed through frontier molecular orbital theory. This work aims to deepen students’ understanding of Beckmann rearrangement and introduce them to the application of theoretical computational chemistry in studying chemical reactions and their underlying mechanisms.
2025, 40(3): 160-170
doi: 10.12461/PKU.DXHX202405185
Abstract:
In structural chemistry education, the abstract nature of certain concepts often poses challenges for students' understanding. To address this, we have developed a first-principles calculation experiment for NiFe layered double hydroxide (NiFe-LDH) electrocatalytic oxygen evolution reaction (OER). The structural models of NiFe-LDH (100) and (110) crystal planes were constructed using Materials Studio (MS) software. Theoretical studies on the OER performance were conducted using the first-principles calculation software VASP, and the charge density difference was visualized with VESTA software. The experiment is designed using a combination of “theoretical knowledge explanation + software operation demonstration + scientific research case analysis”, which not only helps students better understand abstract concepts like crystal structure and space point group, but also makes the teaching content more concrete and engaging, thereby fostering students' interest in structural chemistry. This approach enhances students' research capabilities in applying molecular simulation software to solve chemical problems, while also promoting innovative thinking in analyzing the relationship between structure and properties in chemistry.
In structural chemistry education, the abstract nature of certain concepts often poses challenges for students' understanding. To address this, we have developed a first-principles calculation experiment for NiFe layered double hydroxide (NiFe-LDH) electrocatalytic oxygen evolution reaction (OER). The structural models of NiFe-LDH (100) and (110) crystal planes were constructed using Materials Studio (MS) software. Theoretical studies on the OER performance were conducted using the first-principles calculation software VASP, and the charge density difference was visualized with VESTA software. The experiment is designed using a combination of “theoretical knowledge explanation + software operation demonstration + scientific research case analysis”, which not only helps students better understand abstract concepts like crystal structure and space point group, but also makes the teaching content more concrete and engaging, thereby fostering students' interest in structural chemistry. This approach enhances students' research capabilities in applying molecular simulation software to solve chemical problems, while also promoting innovative thinking in analyzing the relationship between structure and properties in chemistry.
2025, 40(3): 171-177
doi: 10.12461/PKU.DXHX202406004
Abstract:
This paper presents a comprehensive computational materials science experiment designed for senior undergraduate and graduate students. The band gaps of two-dimensional materials are investigated using materials simulation and machine learning techniques. Through this experiment, students will gain a foundational understanding of machine learning principles and workflows, while also developing their ability to apply first-principles calculations and machine learning to solve materials-related problems.
This paper presents a comprehensive computational materials science experiment designed for senior undergraduate and graduate students. The band gaps of two-dimensional materials are investigated using materials simulation and machine learning techniques. Through this experiment, students will gain a foundational understanding of machine learning principles and workflows, while also developing their ability to apply first-principles calculations and machine learning to solve materials-related problems.
2025, 40(3): 178-185
doi: 10.12461/PKU.DXHX202406024
Abstract:
The vibrational Stark effect refers to the infrared spectral lines shifting when exposed to an external electric field. This effect has broad applications in modern chemistry. To facilitate the understanding of the vibrational Stark effect, we selected two water molecules for study, i.e., the monomer H2O and the dimer (H2O)2. Using density functional theory calculations, we investigated the influence of an applied electric field directly affects the targeted molecules' geometry, electron density, dipole moment, energy, and vibrational frequencies. As the field strength increases, both H2O and (H2O)2 exhibits spectral shrink, with a redshift of the high-frequency O―H stretching vibrations and a blueshift of the lower-frequency H―O―H bending vibrations. These findings are consistent with previous simulation results reported in the literature. This work provides a straightforward and clear computational case for understanding the vibrational Stark effect.
The vibrational Stark effect refers to the infrared spectral lines shifting when exposed to an external electric field. This effect has broad applications in modern chemistry. To facilitate the understanding of the vibrational Stark effect, we selected two water molecules for study, i.e., the monomer H2O and the dimer (H2O)2. Using density functional theory calculations, we investigated the influence of an applied electric field directly affects the targeted molecules' geometry, electron density, dipole moment, energy, and vibrational frequencies. As the field strength increases, both H2O and (H2O)2 exhibits spectral shrink, with a redshift of the high-frequency O―H stretching vibrations and a blueshift of the lower-frequency H―O―H bending vibrations. These findings are consistent with previous simulation results reported in the literature. This work provides a straightforward and clear computational case for understanding the vibrational Stark effect.
2025, 40(3): 186-192
doi: 10.12461/PKU.DXHX202406085
Abstract:
Benzene (C6H6) and icosahedral borane (B12H122-) are classical examples of molecules exhibiting π-aromaticity and σ-aromaticity, respectively. This experiment utilizes density functional theory (DFT) calculations to plot the molecular orbitals and nucleus-independent chemical shift (NICS) of both C6H6 and B12H122-. The goal is to provide students with a deeper understanding of aromaticity, particularly σ-aromaticity. By comparing the two systems, the experimental helps students grasp general methods for studying aromaticity through computational chemistry, thereby expanding their knowledge and fostering innovation skills. The experiment is highly universal, practical, and easily adaptable for broader use.
Benzene (C6H6) and icosahedral borane (B12H122-) are classical examples of molecules exhibiting π-aromaticity and σ-aromaticity, respectively. This experiment utilizes density functional theory (DFT) calculations to plot the molecular orbitals and nucleus-independent chemical shift (NICS) of both C6H6 and B12H122-. The goal is to provide students with a deeper understanding of aromaticity, particularly σ-aromaticity. By comparing the two systems, the experimental helps students grasp general methods for studying aromaticity through computational chemistry, thereby expanding their knowledge and fostering innovation skills. The experiment is highly universal, practical, and easily adaptable for broader use.
2025, 40(3): 193-198
doi: 10.12461/PKU.DXHX202406119
Abstract:
The electronic effects of substituents on the benzene ring are the dominant factors influencing their directing effects, which are a key topic in fundamental organic chemistry. In this work, we first summarize the theoretical methods for analyzing predicting the substituent directing effects, as discussed in the literature. Quantum chemistry calculations are then employed to investigate the charge distribution and energetic profiles of several benzene derivatives, with complex electronic effects examined. The findings provide a quantitative understanding of the electronic effects of substituents from a quantum chemical perspective. This research aims to stimulate students' interest in computational chemistry and enhance their ability to approach problems from multiple angles, thereby deepening their understanding of the directing effects of substituents.
The electronic effects of substituents on the benzene ring are the dominant factors influencing their directing effects, which are a key topic in fundamental organic chemistry. In this work, we first summarize the theoretical methods for analyzing predicting the substituent directing effects, as discussed in the literature. Quantum chemistry calculations are then employed to investigate the charge distribution and energetic profiles of several benzene derivatives, with complex electronic effects examined. The findings provide a quantitative understanding of the electronic effects of substituents from a quantum chemical perspective. This research aims to stimulate students' interest in computational chemistry and enhance their ability to approach problems from multiple angles, thereby deepening their understanding of the directing effects of substituents.
2025, 40(3): 199-205
doi: 10.12461/PKU.DXHX202407011
Abstract:
Weak interactions play a crucial role in the chemistry education and are often encountered when studying both intramolecular and intermolecular interactions. These include the effects of hydrogen bonding on melting/boiling points, acidity/basicity, and isomerism, as well as the influence of conjugation on stability. This paper focuses on specific examples commonly found in university-level chemistry courses. By employing quantum chemistry calculations and wave function analysis, intuitive visual representations are generated to aid students in understanding key concepts and theories. This work aims to provide materials and case studies for teaching both theoretical and experimental aspects of organic chemistry.
Weak interactions play a crucial role in the chemistry education and are often encountered when studying both intramolecular and intermolecular interactions. These include the effects of hydrogen bonding on melting/boiling points, acidity/basicity, and isomerism, as well as the influence of conjugation on stability. This paper focuses on specific examples commonly found in university-level chemistry courses. By employing quantum chemistry calculations and wave function analysis, intuitive visual representations are generated to aid students in understanding key concepts and theories. This work aims to provide materials and case studies for teaching both theoretical and experimental aspects of organic chemistry.
2025, 40(3): 206-214
doi: 10.12461/PKU.DXHX202407022
Abstract:
The combination of computational chemistry experiments with organic chemistry courses can not only enhance students' software application capabilities and scientific research innovation thinking and abilities, but also cultivate their ability to efficiently solve chemical research problems through computational chemistry and deepen their understanding of reaction mechanisms. In this paper, the electrophilic addition of HCl to asymmetric alkenes CH2 = CHR (R = CH3, Cl, CN) is taken as an example, the Markovnikov and anti-Markovnikov addition reaction paths are constructed to obtain the thermodynamic and kinetic data. The changes in NPA charge at the stationary points along the reaction path are analyzed to explore the essence of the influence of substituents on reaction mechanism. This computational chemistry experiment is designed to deepen students’ understanding and cognition of the electrophilic addition mechanism of asymmetric alkenes, and to grasp the fundamental methods of using computational chemistry to study chemical reaction mechanisms.
The combination of computational chemistry experiments with organic chemistry courses can not only enhance students' software application capabilities and scientific research innovation thinking and abilities, but also cultivate their ability to efficiently solve chemical research problems through computational chemistry and deepen their understanding of reaction mechanisms. In this paper, the electrophilic addition of HCl to asymmetric alkenes CH2 = CHR (R = CH3, Cl, CN) is taken as an example, the Markovnikov and anti-Markovnikov addition reaction paths are constructed to obtain the thermodynamic and kinetic data. The changes in NPA charge at the stationary points along the reaction path are analyzed to explore the essence of the influence of substituents on reaction mechanism. This computational chemistry experiment is designed to deepen students’ understanding and cognition of the electrophilic addition mechanism of asymmetric alkenes, and to grasp the fundamental methods of using computational chemistry to study chemical reaction mechanisms.
2025, 40(3): 215-222
doi: 10.12461/PKU.DXHX202407112
Abstract:
This paper presents a computational chemistry experiment designed to calculate the absolute electrode potential of the standard hydrogen electrode (SHE) using quantum chemistry ab initio methods combined with thermodynamic cycles. The specific approach involves calculating the solvation free energy of protons in water using the self-consistent reaction field (SCRF) method. Based on this, the Gibbs free energy of the SHE half-reaction is determined, and its absolute electrode potential is calculated using the Nernst equation. This experiment aims to deepen students' understanding of electrode potentials, redox reactions, the Nernst equation, thermodynamic cycles, Gibbs free energy, and quantum chemistry ab initio methods.
This paper presents a computational chemistry experiment designed to calculate the absolute electrode potential of the standard hydrogen electrode (SHE) using quantum chemistry ab initio methods combined with thermodynamic cycles. The specific approach involves calculating the solvation free energy of protons in water using the self-consistent reaction field (SCRF) method. Based on this, the Gibbs free energy of the SHE half-reaction is determined, and its absolute electrode potential is calculated using the Nernst equation. This experiment aims to deepen students' understanding of electrode potentials, redox reactions, the Nernst equation, thermodynamic cycles, Gibbs free energy, and quantum chemistry ab initio methods.
2025, 40(3): 223-229
doi: 10.12461/PKU.DXHX202405184
Abstract:
This paper takes “Pb-Sn binary metal phase diagram” as a case study in Physical Chemistry Experiment to illustrate the integration of ideological and political education within the “Cognition-Learning-Practice-Reflection” framework. The course design seamlessly incorporates ideological and political elements into pre-class preview and perception, in-class practice and exploration, and post-class reflection and expansion. Blended teaching practices are implemented through the recording of instructional videos, the development of an online learning platform, the enhancement of evaluation and feedback systems, and the creation of spaces for innovative exchange. These efforts aim to achieve the holistic educational goals of “knowledge acquisition, skill development, and value shaping”. As a result, students are encouraged to build up cultural confidence, foster patriotic sentiment, enhance scientific literacy, and strengthen innovation consciousness, ultimately promoting comprehensive development.
This paper takes “Pb-Sn binary metal phase diagram” as a case study in Physical Chemistry Experiment to illustrate the integration of ideological and political education within the “Cognition-Learning-Practice-Reflection” framework. The course design seamlessly incorporates ideological and political elements into pre-class preview and perception, in-class practice and exploration, and post-class reflection and expansion. Blended teaching practices are implemented through the recording of instructional videos, the development of an online learning platform, the enhancement of evaluation and feedback systems, and the creation of spaces for innovative exchange. These efforts aim to achieve the holistic educational goals of “knowledge acquisition, skill development, and value shaping”. As a result, students are encouraged to build up cultural confidence, foster patriotic sentiment, enhance scientific literacy, and strengthen innovation consciousness, ultimately promoting comprehensive development.
2025, 40(3): 230-236
doi: 10.12461/PKU.DXHX202406071
Abstract:
This paper presents a “value, knowledge, ability” three-in-one teaching model that is consistent with the course features of chemical engineering in the new engineering education. This model emphasizes the value-guided role of moral education in classroom instruction, fostering students’ comprehensive development in terms of knowledge acquisition, skill development, and the cultivation of values, through innovative design throughout the entire teaching process and the implementation of a diversified evaluation system. This paper further explores the multidimensional integration of moral education and the course of Principles of Chemical Engineering, with the aim of inspiring students’ innovative consciousness and strengthen their ideals and beliefs through teaching practices. The ultimate objective is to achieve the educational effectiveness of moral education permeating throughout, fostering a resonant harmony with ideological courses and creating a powerful force for nurturing individuals.
This paper presents a “value, knowledge, ability” three-in-one teaching model that is consistent with the course features of chemical engineering in the new engineering education. This model emphasizes the value-guided role of moral education in classroom instruction, fostering students’ comprehensive development in terms of knowledge acquisition, skill development, and the cultivation of values, through innovative design throughout the entire teaching process and the implementation of a diversified evaluation system. This paper further explores the multidimensional integration of moral education and the course of Principles of Chemical Engineering, with the aim of inspiring students’ innovative consciousness and strengthen their ideals and beliefs through teaching practices. The ultimate objective is to achieve the educational effectiveness of moral education permeating throughout, fostering a resonant harmony with ideological courses and creating a powerful force for nurturing individuals.
2025, 40(3): 237-244
doi: 10.12461/PKU.DXHX202406040
Abstract:
In alignment with the principles of emerging engineering education, this study introduces a reformative approach and a new teaching model for the Physical Chemistry course, encapsulated in the “Deconstructing-Exploring-Constructing” methodology. The reform aims to foster core competencies in future engineering professionals by establishing high-efficiency classrooms. Key strategies include the development of course resources as a foundation, the implementation of innovative teaching models as a pivot, and the enhancement of students’ self-directed learning, scientific thinking, and innovative capabilities.
In alignment with the principles of emerging engineering education, this study introduces a reformative approach and a new teaching model for the Physical Chemistry course, encapsulated in the “Deconstructing-Exploring-Constructing” methodology. The reform aims to foster core competencies in future engineering professionals by establishing high-efficiency classrooms. Key strategies include the development of course resources as a foundation, the implementation of innovative teaching models as a pivot, and the enhancement of students’ self-directed learning, scientific thinking, and innovative capabilities.
2025, 40(3): 245-250
doi: 10.12461/PKU.DXHX202406022
Abstract:
The integration of nuclear magnetic resonance (NMR) spectroscopy experiments from the Experiments in Instrumental Analysis with the Experiments in Organic Chemistry enhances the planning and systematic nature of curriculum development. By applying the NMR spectrometer in undergraduate foundational laboratory teaching and involving students in the entire experimental process, students gain a deeper understanding of NMR testing principles, spectrum interpretation, and basic operational techniques. This approach fully embodies the "student-centered" teaching philosophy and cultivates students’ fundamental research abilities.
The integration of nuclear magnetic resonance (NMR) spectroscopy experiments from the Experiments in Instrumental Analysis with the Experiments in Organic Chemistry enhances the planning and systematic nature of curriculum development. By applying the NMR spectrometer in undergraduate foundational laboratory teaching and involving students in the entire experimental process, students gain a deeper understanding of NMR testing principles, spectrum interpretation, and basic operational techniques. This approach fully embodies the "student-centered" teaching philosophy and cultivates students’ fundamental research abilities.
2025, 40(3): 251-258
doi: 10.12461/PKU.DXHX202405065
Abstract:
Science education major is a newly established undergraduate major designed to cultivate teachers for primary and secondary school science courses. Chemistry education plays a key role in achieving the training objectives of this major. Given the current lack of suitable chemistry textbooks for science education major, this paper proposes four guiding principles for the selection of chemistry content: fundamentality, proficiency, applicability to daily life, and interdisciplinarity. These principles are derived from four dimensions: the latest compulsory education curriculum standards, the content of existing elementary science textbooks, the practical needs of daily life, and the requirements for professional skill development. The discussion of these principles provides valuable insights for refining chemistry course content, improving classroom instruction, and compiling chemistry textbooks suitable for science education major.
Science education major is a newly established undergraduate major designed to cultivate teachers for primary and secondary school science courses. Chemistry education plays a key role in achieving the training objectives of this major. Given the current lack of suitable chemistry textbooks for science education major, this paper proposes four guiding principles for the selection of chemistry content: fundamentality, proficiency, applicability to daily life, and interdisciplinarity. These principles are derived from four dimensions: the latest compulsory education curriculum standards, the content of existing elementary science textbooks, the practical needs of daily life, and the requirements for professional skill development. The discussion of these principles provides valuable insights for refining chemistry course content, improving classroom instruction, and compiling chemistry textbooks suitable for science education major.
2025, 40(3): 259-268
doi: 10.12461/PKU.DXHX202405201
Abstract:
Preparatory education is a critical bridge for overseas students transitioning from secondary education to higher education in China. Chemistry, as a core scientific discipline, serves as a gateway to degrees in science, technology, and engineering. The challenge in preparatory chemistry teaching lies in overcoming language barriers and addressing the diverse educational backgrounds of students. The goal is to stimulate interest in learning chemistry in Chinese and equip students with the foundational skills required for pursuing chemistry-related majors in Chinese universities. Drawing on recent teaching practices, we have developed an integrated “Teaching-Evaluation” system, incorporating elements of Chinese culture into the curriculum. Additionally, this paper summarizes the practical experience of implementing diversified teaching methods in various learning scenarios, with a detailed discussion on “what to teach” and “how to teach”.
Preparatory education is a critical bridge for overseas students transitioning from secondary education to higher education in China. Chemistry, as a core scientific discipline, serves as a gateway to degrees in science, technology, and engineering. The challenge in preparatory chemistry teaching lies in overcoming language barriers and addressing the diverse educational backgrounds of students. The goal is to stimulate interest in learning chemistry in Chinese and equip students with the foundational skills required for pursuing chemistry-related majors in Chinese universities. Drawing on recent teaching practices, we have developed an integrated “Teaching-Evaluation” system, incorporating elements of Chinese culture into the curriculum. Additionally, this paper summarizes the practical experience of implementing diversified teaching methods in various learning scenarios, with a detailed discussion on “what to teach” and “how to teach”.
2025, 40(3): 269-276
doi: 10.12461/PKU.DXHX202405131
Abstract:
The Nobel Prize represents the pinnacle of scientific and technological innovation, showcasing advancements at the forefront of international science. This study summarizes the main achievements of Nobel Prizes related to analytical techniques, and examines their relevance to the instrumental analysis course. This article highlights the categories and characteristics of these Nobel Prize-winning achievements, providing a foundation for their integration into instrumental analysis teaching. This approach aims to stimulate students’ interest and enthusiasm for learning, enabling them to grasp basic knowledge and the latest trends in the international field of instrumental analysis. At the same time, students can deeply appreciate the innovative thinking and scientific spirit contained therein, enhance their awareness of independent innovation and scientific literacy. Ultimately, the integration aims to improve teaching effectiveness and cultivate well-rounded, high-quality innovative talents aligned with socialist educational goals.
The Nobel Prize represents the pinnacle of scientific and technological innovation, showcasing advancements at the forefront of international science. This study summarizes the main achievements of Nobel Prizes related to analytical techniques, and examines their relevance to the instrumental analysis course. This article highlights the categories and characteristics of these Nobel Prize-winning achievements, providing a foundation for their integration into instrumental analysis teaching. This approach aims to stimulate students’ interest and enthusiasm for learning, enabling them to grasp basic knowledge and the latest trends in the international field of instrumental analysis. At the same time, students can deeply appreciate the innovative thinking and scientific spirit contained therein, enhance their awareness of independent innovation and scientific literacy. Ultimately, the integration aims to improve teaching effectiveness and cultivate well-rounded, high-quality innovative talents aligned with socialist educational goals.
2025, 40(3): 277-284
doi: 10.12461/PKU.DXHX202412104
Abstract:
Guided by the principle of “integrating science and education, collaboratively cultivating talent”, this paper explores the integration of Artificial Intelligence (AI) with biochemistry teaching and research. It examines the application of AI technology in the reform of biochemistry education, specifically through the development of a case study in biomedical engineering that predicts the functional effects of gene mutations using AI. The paper discusses the design and implementation of this AI-driven teaching case, focusing on the case’s background, curriculum design, teaching strategies, and evaluation of its impact. This approach aims to cultivate interdisciplinary thinking in students, enhancing their ability to integrate knowledge across fields.
Guided by the principle of “integrating science and education, collaboratively cultivating talent”, this paper explores the integration of Artificial Intelligence (AI) with biochemistry teaching and research. It examines the application of AI technology in the reform of biochemistry education, specifically through the development of a case study in biomedical engineering that predicts the functional effects of gene mutations using AI. The paper discusses the design and implementation of this AI-driven teaching case, focusing on the case’s background, curriculum design, teaching strategies, and evaluation of its impact. This approach aims to cultivate interdisciplinary thinking in students, enhancing their ability to integrate knowledge across fields.
2025, 40(3): 285-290
doi: 10.12461/PKU.DXHX202408084
Abstract:
Under the background of deep integration of industry and education in higher education, the teaching of instrumental analysis and experimental courses in applied universities directly affects the quality of talent cultivation. Addressing issues such as the weak industrial background of the teaching team, an overemphasis on theoretical content, traditional and conservative teaching methods, and inadequate assessment reform, we implement various teaching reforms. These include integrating both academic and industry-based instructors, reconstructing the teaching content, alternating between online and offline teaching, and incorporating both internal and external educational resources, alongside an evaluation system that integrates both capability and quality. The goal of these reforms is to strengthen students' foundational knowledge, enhance practical skills, and foster correct values, ultimately cultivating applied talents that meet the requirements of national development.
Under the background of deep integration of industry and education in higher education, the teaching of instrumental analysis and experimental courses in applied universities directly affects the quality of talent cultivation. Addressing issues such as the weak industrial background of the teaching team, an overemphasis on theoretical content, traditional and conservative teaching methods, and inadequate assessment reform, we implement various teaching reforms. These include integrating both academic and industry-based instructors, reconstructing the teaching content, alternating between online and offline teaching, and incorporating both internal and external educational resources, alongside an evaluation system that integrates both capability and quality. The goal of these reforms is to strengthen students' foundational knowledge, enhance practical skills, and foster correct values, ultimately cultivating applied talents that meet the requirements of national development.
2025, 40(3): 291-301
doi: 10.12461/PKU.DXHX202406023
Abstract:
Single-molecule electronics, a pivotal branch of nanotechnology, focuses on the electrical properties of individual molecules, providing a theoretical foundation and technical support for the development of ultra-compact, energy-efficient electronic devices. Achieving precise control over electron transport in single-molecule junctions poses a significant technical challenge in this field. Electrochemical regulation, characterized by its exceptional tunability and reversibility, has emerged as a promising area of research within single-molecule electronics. This review highlights the progress made in the application of electrochemical control strategies over the past decade, encompassing the modulation of electron transport energy levels, molecular valence states, bonding mechanisms between electrodes and molecules, as well as the control of ionic liquid double-layer gating. By analyzing specific case studies, the aim is to enhance students’ understanding of the forefront of single-molecule electronics and its critical importance in contemporary nanoelectronics.
Single-molecule electronics, a pivotal branch of nanotechnology, focuses on the electrical properties of individual molecules, providing a theoretical foundation and technical support for the development of ultra-compact, energy-efficient electronic devices. Achieving precise control over electron transport in single-molecule junctions poses a significant technical challenge in this field. Electrochemical regulation, characterized by its exceptional tunability and reversibility, has emerged as a promising area of research within single-molecule electronics. This review highlights the progress made in the application of electrochemical control strategies over the past decade, encompassing the modulation of electron transport energy levels, molecular valence states, bonding mechanisms between electrodes and molecules, as well as the control of ionic liquid double-layer gating. By analyzing specific case studies, the aim is to enhance students’ understanding of the forefront of single-molecule electronics and its critical importance in contemporary nanoelectronics.
2025, 40(3): 302-307
doi: 10.12461/PKU.DXHX202406059
Abstract:
In recent years, electrochemical technology has not only advanced progress in energy, environmental protection, and materials science but also enhanced the convenience and security of our daily lives. To bridge the gap between electrochemistry and real-world applications and to elucidate the underlying principles behind observable phenomena, this article introduces key electrochemical concepts in areas such as self-heating packs, the sports industry, and nucleic acid detection. The focus will be on electrochemical corrosion heating, electrochemical energy storage technologies, and the use of graphene nanocomposites in nucleic acid sensors. This paper aims to enhance public understanding of electrochemistry, thereby fostering a deeper comprehension of everyday phenomena and improving scientific literacy.
In recent years, electrochemical technology has not only advanced progress in energy, environmental protection, and materials science but also enhanced the convenience and security of our daily lives. To bridge the gap between electrochemistry and real-world applications and to elucidate the underlying principles behind observable phenomena, this article introduces key electrochemical concepts in areas such as self-heating packs, the sports industry, and nucleic acid detection. The focus will be on electrochemical corrosion heating, electrochemical energy storage technologies, and the use of graphene nanocomposites in nucleic acid sensors. This paper aims to enhance public understanding of electrochemistry, thereby fostering a deeper comprehension of everyday phenomena and improving scientific literacy.
2025, 40(3): 308-317
doi: 10.12461/PKU.DXHX202406086
Abstract:
The most frequently used scaffolds in supramolecular chemistry are typically redox active and susceptible to electron transfer. As a basic tool, electrochemical techniques assist in the generation of active species, which leads to altered interactions between molecules. Meanwhile, more information on energy and kinetics that is not available with other characterization techniques can be provided. In this review, the typically examples on applying electrochemical techniques in supramolecular chemistry are briefly summarized.
The most frequently used scaffolds in supramolecular chemistry are typically redox active and susceptible to electron transfer. As a basic tool, electrochemical techniques assist in the generation of active species, which leads to altered interactions between molecules. Meanwhile, more information on energy and kinetics that is not available with other characterization techniques can be provided. In this review, the typically examples on applying electrochemical techniques in supramolecular chemistry are briefly summarized.
2025, 40(3): 318-327
doi: 10.12461/PKU.DXHX202406089
Abstract:
The rapid development of peptide therapeutics has sparked interest in the chemical modification of native peptides. Electrochemical modification has emerged as a promising technique, offering distinct advantages over traditional chemical approaches, including mild reaction conditions, high chemo-selectivity, and high atom efficiency, all of which align with the principles of green chemistry. This approach has found widespread applications in organic synthesis, with significant progress observed in recent years regarding its use in the modification of native peptides. In this review, we introduce the latest advancements in the field of electrochemical modifications of native peptides, focusing on experimental protocols, reaction mechanisms and synthetic applications.
The rapid development of peptide therapeutics has sparked interest in the chemical modification of native peptides. Electrochemical modification has emerged as a promising technique, offering distinct advantages over traditional chemical approaches, including mild reaction conditions, high chemo-selectivity, and high atom efficiency, all of which align with the principles of green chemistry. This approach has found widespread applications in organic synthesis, with significant progress observed in recent years regarding its use in the modification of native peptides. In this review, we introduce the latest advancements in the field of electrochemical modifications of native peptides, focusing on experimental protocols, reaction mechanisms and synthetic applications.
2025, 40(3): 328-332
doi: 10.12461/PKU.DXHX202405039
Abstract:
This article discusses the relationship between the bitter taste of cold-natured traditional Chinese medicine and its active components, such as alkaloids, terpenoids, and glycosides, based on the medical practice of traditional Chinese medicine practitioner Yu Yi. It provides a detailed analysis of the mechanism behind bitterness and its therapeutic effects. By deepening the understanding of how bitterness works, the article also explores the mechanism and efficacy of bitter-masking agents in traditional Chinese medicine formulations, making bitter-tasting cold-natured remedies more acceptable to the public.
This article discusses the relationship between the bitter taste of cold-natured traditional Chinese medicine and its active components, such as alkaloids, terpenoids, and glycosides, based on the medical practice of traditional Chinese medicine practitioner Yu Yi. It provides a detailed analysis of the mechanism behind bitterness and its therapeutic effects. By deepening the understanding of how bitterness works, the article also explores the mechanism and efficacy of bitter-masking agents in traditional Chinese medicine formulations, making bitter-tasting cold-natured remedies more acceptable to the public.
2025, 40(3): 333-341
doi: 10.12461/PKU.DXHX202405177
Abstract:
In classical organic synthesis laboratory teaching experiment, students usually cannot achieve an expected yield and the variation of yield is often big. Students can usually understand the experimental principles, experimental procedures and experimental precautions, but there is a lack of in-depth discussion on how to improve the yield and purity of synthetic products. We propose an efficient “reverse-step optimization method”. The ethyl acetate synthesis experiment is first divided into three experimental stages, including reaction distillation, washing and drying, and product distillation. Then, the main influencing factors of each stage are optimized in a reverse manner by using internal standard chromatography to analyze the purity and yield of the product. After improvement, the product purity and yield remain stable with the former between 96% and 99%, and the latter between 72% and 75%. Integrating the “reverse-step optimization method” into the classic experiment helps to consolidate the foundation, strengthen students’ mastery of basic operation skills and understanding of theoretical knowledge, and also helps to cultivate students’ scientific research thinking, thereby revitalizing the classic experiment.
In classical organic synthesis laboratory teaching experiment, students usually cannot achieve an expected yield and the variation of yield is often big. Students can usually understand the experimental principles, experimental procedures and experimental precautions, but there is a lack of in-depth discussion on how to improve the yield and purity of synthetic products. We propose an efficient “reverse-step optimization method”. The ethyl acetate synthesis experiment is first divided into three experimental stages, including reaction distillation, washing and drying, and product distillation. Then, the main influencing factors of each stage are optimized in a reverse manner by using internal standard chromatography to analyze the purity and yield of the product. After improvement, the product purity and yield remain stable with the former between 96% and 99%, and the latter between 72% and 75%. Integrating the “reverse-step optimization method” into the classic experiment helps to consolidate the foundation, strengthen students’ mastery of basic operation skills and understanding of theoretical knowledge, and also helps to cultivate students’ scientific research thinking, thereby revitalizing the classic experiment.
2025, 40(3): 342-348
doi: 10.12461/PKU.DXHX202405181
Abstract:
This study introduces a novel and environmentally friendly organic chemistry experiment that integrates cutting-edge research into academic practice. The experiment involves the direct conversion of triphenylmethanol to oxime ethers, catalyzed by phosphotungstic acid, a green solid acid, with dimethyl carbonate serving as a sustainable solvent. At room temperature, triphenylmethanol reacts with benzophenone oxime to yield oxime ethers and water. The influence of catalyst concentration on the reaction yield is systematically examined. Furthermore, the reaction mechanism — specifically, a nucleophilic substitution proceeding through a carbocation intermediate — is inferred based on catalytic conversion verification and UV spectroscopic analysis. This experiment offers several advantages, including green chemistry principles, mild reaction conditions, and relevance to current research. It enhances students’ experimental competencies, fosters environmental awareness, and sparks interest in scientific research and innovation, making it highly suitable for university-level instruction.
This study introduces a novel and environmentally friendly organic chemistry experiment that integrates cutting-edge research into academic practice. The experiment involves the direct conversion of triphenylmethanol to oxime ethers, catalyzed by phosphotungstic acid, a green solid acid, with dimethyl carbonate serving as a sustainable solvent. At room temperature, triphenylmethanol reacts with benzophenone oxime to yield oxime ethers and water. The influence of catalyst concentration on the reaction yield is systematically examined. Furthermore, the reaction mechanism — specifically, a nucleophilic substitution proceeding through a carbocation intermediate — is inferred based on catalytic conversion verification and UV spectroscopic analysis. This experiment offers several advantages, including green chemistry principles, mild reaction conditions, and relevance to current research. It enhances students’ experimental competencies, fosters environmental awareness, and sparks interest in scientific research and innovation, making it highly suitable for university-level instruction.
2025, 40(3): 349-354
doi: 10.12461/PKU.DXHX202406109
Abstract:
We have introduced a general chemistry experiment with the title of "Chemical Fuel-Driven Non-Equilibrium Color Change". This experiment mainly includes the pH jump-induced color change reaction of methyl red based on tribromoacetic acid, and the exploration of its mechanism using a pH meter. Through the practice of this experiment, students can understand the concepts of thermodynamic equilibrium, kinetically controlled non-equilibrium, and dissipative non-equilibrium states, master the basic concepts of buffer solutions and pH indicators, as well as consolidate the usage of common experimental instruments.
We have introduced a general chemistry experiment with the title of "Chemical Fuel-Driven Non-Equilibrium Color Change". This experiment mainly includes the pH jump-induced color change reaction of methyl red based on tribromoacetic acid, and the exploration of its mechanism using a pH meter. Through the practice of this experiment, students can understand the concepts of thermodynamic equilibrium, kinetically controlled non-equilibrium, and dissipative non-equilibrium states, master the basic concepts of buffer solutions and pH indicators, as well as consolidate the usage of common experimental instruments.
2025, 40(3): 355-362
doi: 10.12461/PKU.DXHX202406067
Abstract:
This study investigates the reform of chemical experimental teaching by integrating light energy storage technology with information encryption technology, with the goal of enhancing students’ practical skills, innovative thinking, and problem-solving abilities. By preparing carbon dot-inorganic salt composite materials, students develop an understanding of the principles of light energy storage. Additionally, the design of information encryption experiments fosters awareness of information security and promotes environmental sustainability. This research highlights the crucial role of experimental teaching in cultivating students’ competencies and teamwork abilities, providing new perspectives and practical examples for the reform of chemical education.
This study investigates the reform of chemical experimental teaching by integrating light energy storage technology with information encryption technology, with the goal of enhancing students’ practical skills, innovative thinking, and problem-solving abilities. By preparing carbon dot-inorganic salt composite materials, students develop an understanding of the principles of light energy storage. Additionally, the design of information encryption experiments fosters awareness of information security and promotes environmental sustainability. This research highlights the crucial role of experimental teaching in cultivating students’ competencies and teamwork abilities, providing new perspectives and practical examples for the reform of chemical education.
2025, 40(3): 363-370
doi: 10.12461/PKU.DXHX202407108
Abstract:
This study integrates computational chemistry to expand the traditional dipole moment measurement experiment found in physical chemistry textbooks. The potential energy curve is used to investigate possible structures of ethyl acetate, and the dipole moment is linked to these structures. Additionally, the impact of various conditions on the dipole moment calculation is explored. This approach allows for a microscopic analysis of macroscopic phenomena, aiding in the understanding of the relationship between molecular structure and properties. The experiment is designed with an integrated teaching-learning-evaluation framework and aligns with the principles of curriculum-based ideological and political education. Through case studies and knowledge exploration, the experiment effectively stimulates students’ interest and fosters critical scientific research skills.
This study integrates computational chemistry to expand the traditional dipole moment measurement experiment found in physical chemistry textbooks. The potential energy curve is used to investigate possible structures of ethyl acetate, and the dipole moment is linked to these structures. Additionally, the impact of various conditions on the dipole moment calculation is explored. This approach allows for a microscopic analysis of macroscopic phenomena, aiding in the understanding of the relationship between molecular structure and properties. The experiment is designed with an integrated teaching-learning-evaluation framework and aligns with the principles of curriculum-based ideological and political education. Through case studies and knowledge exploration, the experiment effectively stimulates students’ interest and fosters critical scientific research skills.
2025, 40(3): 371-380
doi: 10.12461/PKU.DXHX202405150
Abstract:
Guided by the educational objective of cultivating high-quality applied talents, this paper proposes a comprehensive experimental module that integrates fundamental knowledge and experimental skills from polymer chemistry, biomedical engineering, and instrumental analysis. In this experiment, calcium phosphate is employed as the calcium source for gelation. By precisely controlling the mixing ratio and process of calcium chloride and sodium phosphate solutions, calcium phosphate particles are uniformly dispersed in sodium alginate, a natural polymer. Under stirring, these particles gradually release calcium ions, which react with sodium alginate to form calcium alginate gel particles with micrometer-scale sizes, while achieving efficient drug encapsulation. Dynamic light scattering technique is employed to evaluate particle size and distribution, and fluorescence spectrophotometry is applied to analyze drug encapsulation efficiency and release behavior. This experimental design is based on current research hotspots and utilizes environmentally friendly materials and methods, ensuring its ecological friendliness. Moreover, the experimental model has potential expandability and can be applied to studies of other responsive polymers and drug carriers. The experiment is designed to simultaneously enhance students’ basic experimental skills and advanced research competence, fostering innovative thinking and independent research abilities. Through guidance in an exploratory learning environment, the module aims to nurture innovative talents capable of driving future scientific development
Guided by the educational objective of cultivating high-quality applied talents, this paper proposes a comprehensive experimental module that integrates fundamental knowledge and experimental skills from polymer chemistry, biomedical engineering, and instrumental analysis. In this experiment, calcium phosphate is employed as the calcium source for gelation. By precisely controlling the mixing ratio and process of calcium chloride and sodium phosphate solutions, calcium phosphate particles are uniformly dispersed in sodium alginate, a natural polymer. Under stirring, these particles gradually release calcium ions, which react with sodium alginate to form calcium alginate gel particles with micrometer-scale sizes, while achieving efficient drug encapsulation. Dynamic light scattering technique is employed to evaluate particle size and distribution, and fluorescence spectrophotometry is applied to analyze drug encapsulation efficiency and release behavior. This experimental design is based on current research hotspots and utilizes environmentally friendly materials and methods, ensuring its ecological friendliness. Moreover, the experimental model has potential expandability and can be applied to studies of other responsive polymers and drug carriers. The experiment is designed to simultaneously enhance students’ basic experimental skills and advanced research competence, fostering innovative thinking and independent research abilities. Through guidance in an exploratory learning environment, the module aims to nurture innovative talents capable of driving future scientific development
2025, 40(3): 381-386
doi: 10.12461/PKU.DXHX202406087
Abstract:
High performance liquid chromatography (HPLC) is one of the important instrument analysis methods. However, in university-level instrumental analysis course, the stationary phase is often explained only briefly, which prevents students from effectively linking the theoretical concepts of the van Deemter equation with the practical structure of chromatographic stationary phases. This article introduces a new type of stationary phase—core-shell stationary phase—and analyzes its application from the development history, separation principle, and structural advantages. Not only does it facilitate students to understand the application of the van Deemter equation, but it can also stimulate their learning interest and exploratory spirit.
High performance liquid chromatography (HPLC) is one of the important instrument analysis methods. However, in university-level instrumental analysis course, the stationary phase is often explained only briefly, which prevents students from effectively linking the theoretical concepts of the van Deemter equation with the practical structure of chromatographic stationary phases. This article introduces a new type of stationary phase—core-shell stationary phase—and analyzes its application from the development history, separation principle, and structural advantages. Not only does it facilitate students to understand the application of the van Deemter equation, but it can also stimulate their learning interest and exploratory spirit.
2025, 40(3): 387-389
doi: 10.12461/PKU.DXHX202406032
Abstract:
The two systems of notations for cycloaddition reactions, namely (m + n + …) or [m + n + …], are misused in academic publications. This paper introduces the accurate IUPAC (International Union of Pure and Applied Chemistry) definitions of the two systems of notations, and points out the guidelines for accurately using the two systems for describing a cycloaddition reaction.
The two systems of notations for cycloaddition reactions, namely (m + n + …) or [m + n + …], are misused in academic publications. This paper introduces the accurate IUPAC (International Union of Pure and Applied Chemistry) definitions of the two systems of notations, and points out the guidelines for accurately using the two systems for describing a cycloaddition reaction.
2025, 40(3): 390-401
doi: 10.12461/PKU.DXHX202409134
Abstract:
In this paper, based on the underlying logic, the general formula of the inverse function of the titration curve is derived based on the equilibrium expression and the basic quantitative relationship in the equilibrium system. The important information of the titration curve, including the stoichiometric point and the range of titration jump, is briefly discussed.
In this paper, based on the underlying logic, the general formula of the inverse function of the titration curve is derived based on the equilibrium expression and the basic quantitative relationship in the equilibrium system. The important information of the titration curve, including the stoichiometric point and the range of titration jump, is briefly discussed.
2025, 40(3): 402-407
doi: 10.12461/PKU.DXHX202406003
Abstract:
Carbon radicals are crucial reactive intermediates in organic chemistry. Investigating the structures and stabilities of various carbon radicals is essential for elucidating organic reaction mechanisms and understanding reaction selectivity. In this study, we utilize density functional theory (DFT) to examine the structural characteristics and stability of different alkyl radicals, providing a strong theoretical basis for comprehending related reactions. This research aims to facilitate students’ understanding of the structural features and stability trends of carbon radicals. Furthermore, we delve into the selectivity of alkane chlorination reactions, enhancing students’ comprehension of radical substitution reactions in alkanes and offering a more comprehensive understanding of this topic.
Carbon radicals are crucial reactive intermediates in organic chemistry. Investigating the structures and stabilities of various carbon radicals is essential for elucidating organic reaction mechanisms and understanding reaction selectivity. In this study, we utilize density functional theory (DFT) to examine the structural characteristics and stability of different alkyl radicals, providing a strong theoretical basis for comprehending related reactions. This research aims to facilitate students’ understanding of the structural features and stability trends of carbon radicals. Furthermore, we delve into the selectivity of alkane chlorination reactions, enhancing students’ comprehension of radical substitution reactions in alkanes and offering a more comprehensive understanding of this topic.
2025, 40(3): 408-414
doi: 10.12461/PKU.DXHX202407066
Abstract:
“Wave-particle duality” and “quantization” of microscopic particles with mass are fundamental concepts but challenging for beginners learning quantum chemistry. The wave-particle duality, space-confinement of motion and quantization of energy of microscopic particles are discussed based on the energy equation and momentum operator in the present work. A conclusion that confinement leads to quantization of microscopic particles is reached.
“Wave-particle duality” and “quantization” of microscopic particles with mass are fundamental concepts but challenging for beginners learning quantum chemistry. The wave-particle duality, space-confinement of motion and quantization of energy of microscopic particles are discussed based on the energy equation and momentum operator in the present work. A conclusion that confinement leads to quantization of microscopic particles is reached.
2025, 40(3): 415-424
doi: 10.12461/PKU.DXHX202408063
Abstract:
This study clarifies several ambiguities regarding the selection rules of atomic spectra found in structural chemistry textbooks, based on the fundamental formula of dipole matrix elements. It discusses the specific expressions for the spectroscopy of diatomic molecular rotation and vibration, as well as the infrared and Raman spectra of polyatomic molecules, ultraviolet-visible electronic spectroscopy, and circular dichroism spectroscopy. Relevant equivalence criteria are also provided. Additionally, the meanings and rationality of various spectroscopic selection rules are elucidated.
This study clarifies several ambiguities regarding the selection rules of atomic spectra found in structural chemistry textbooks, based on the fundamental formula of dipole matrix elements. It discusses the specific expressions for the spectroscopy of diatomic molecular rotation and vibration, as well as the infrared and Raman spectra of polyatomic molecules, ultraviolet-visible electronic spectroscopy, and circular dichroism spectroscopy. Relevant equivalence criteria are also provided. Additionally, the meanings and rationality of various spectroscopic selection rules are elucidated.
