圆偏振发光中关键物理量的量子化学计算研究—

引用本文: 陈文恺, 沈芸稼, 孔祥梦, 曾艳丽. 圆偏振发光中关键物理量的量子化学计算研究——介绍一个探究性计算化学实验[J]. 大学化学, 2025, 40(3): 83-91. doi: 10.12461/PKU.DXHX202405018 shu

Citation: Wenkai Chen, Yunjia Shen, Xiangmeng Kong, Yanli Zeng. Quantum Chemistry Calculation of Key Physical Quantity in Circularly Polarized Luminescence: Introducing an Exploratory Computational Chemistry Experiment[J]. University Chemistry, 2025, 40(3): 83-91. doi: 10.12461/PKU.DXHX202405018 shu

圆偏振发光中关键物理量的量子化学计算研究——介绍一个探究性计算化学实验

陈文恺 ^1, ,
沈芸稼 ^2, ,
孔祥梦 ^3, ,
曾艳丽 ^{1,
,}

1.
河北师范大学化学与材料科学学院, 石家庄 050024;
2.
北京市第八中学, 北京 100032;
3.
河北师范大学汇华学院, 石家庄 050091

通讯作者: 曾艳丽,E-mail:yanlizeng@hebtu.edu.cn

基金项目:
河北省研究生教育教学改革研究项目(YJG2024044)；河北省高等教育教学改革与实践项目(2022GJJG139)；国家级一流本科课程“结构化学”建设项目(2020年度)；河北师范大学科技类博士基金项目(L2023B12)

摘要: 本文介绍了一个面向高年级本科生和研究生开设的探究性计算化学实验。本实验使用常见的量子化学软件Gaussian和GaussView，利用密度泛函和含时密度泛函理论，对具备圆偏振发光(CPL)的分子(联萘)进行结构优化和性质分析，计算得到发光不对称因子(g_lum)。本实验可以帮助学生熟悉CPL和g_lum的概念和应用，学会激发态的计算方式，并应用于科研工作当中。

关键词:

English

Quantum Chemistry Calculation of Key Physical Quantity in Circularly Polarized Luminescence: Introducing an Exploratory Computational Chemistry Experiment

1.
College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang 050024, China;
2.
Beijing No. 8 High School, Beijing 100032, China;
3.
Huihua College of Hebei Normal University, Shijiazhuang 050091, China

Corresponding author: Yanli Zeng, yanlizeng@hebtu.edu.cn

Received Date: 07 May 2024
Revised Date: 02 September 2024
Available Online: 02 December 2024

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, g_lum) are introduced in this experiment. This experiment familiarizes students with the concepts and applications of CPL and g_lum, teaches them the protocols of excited-state calculations, and enables them to apply these skills to their research.

Key words:

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沈阳化工大学材料科学与工程学院沈阳 110142

圆偏振发光中关键物理量的量子化学计算研究——介绍一个探究性计算化学实验

通讯作者: 曾艳丽,E-mail:yanlizeng@hebtu.edu.cn

English

Quantum Chemistry Calculation of Key Physical Quantity in Circularly Polarized Luminescence: Introducing an Exploratory Computational Chemistry Experiment

Corresponding author: Yanli Zeng, yanlizeng@hebtu.edu.cn

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

圆偏振发光中关键物理量的量子化学计算研究——介绍一个探究性计算化学实验

通讯作者: 曾艳丽,E-mail:yanlizeng@hebtu.edu.cn

English

Quantum Chemistry Calculation of Key Physical Quantity in Circularly Polarized Luminescence: Introducing an Exploratory Computational Chemistry Experiment

Corresponding author: Yanli Zeng, yanlizeng@hebtu.edu.cn

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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