Citation: Yu Liu, Jiming Zheng, Nayan Zongchen, Hong Wu, Wanqun Hu. Combining Infrared Spectroscopy Experiment with Quantum Chemical Calculations to Study Hydrogen Bond in Several Aliphatic Alcohol and CCl₄ Solutions[J]. University Chemistry, ;2023, 38(8): 216-224. doi: 10.3866/PKU.DXHX202210029 shu

Combining Infrared Spectroscopy Experiment with Quantum Chemical Calculations to Study Hydrogen Bond in Several Aliphatic Alcohol and CCl₄ Solutions

Yu Liu ¹ ,
Jiming Zheng ¹ ,
Nayan Zongchen ¹ ,
Hong Wu ^1,2,, ,
Wanqun Hu ^1,2,,

1.
School of Chemistry and Materials Science, University of Science and Technology of China, Hefei 230026, China;
2.
National Demonstration Center for Experimental Chemistry Education (University of Science and Technology of China), Hefei 230026, China

Corresponding author: Hong Wu, Wanqun Hu,
Received Date: 10 October 2022

Infrared spectroscopy has become a common method for analysis and characterization owing to its high sensitivity, high-speed measurement, and ability to obtain many information about functional groups. Although most of the experimental projects in existing textbooks focus on the qualitative and quantitative analysis of compounds, which are mainly based on infrared spectroscopy, there are few experimental investigations on infrared spectroscopy involving intermolecular hydrogen bonding and quantum chemical calculations. In this study, based on original infrared spectroscopy experiments, several common aliphatic alcohols were used as examples to investigate the infrared spectral characteristics of alcohol-carbon tetrachloride solutions with different percentages (V/V%). The hydrogen bond structures were explored in combination with quantum chemical calculations. The improved teaching method, combining macro and micro that is experimental phenomena and molecular structure respectively, may enable students to have a clearer understanding of the original frequency values of absorption peaks and the microscopic effect of intermolecular hydrogen bonds. In addition, it can significantly improve their interest in learning, broaden their horizons, and cultivate innovative thinking and critical thinking skills.
- Infrared spectroscopy,
- Quantum chemical calculation,
- Aliphatic alcohol,
- Hydrogen bond,
- Macro and micro
1. [1]
  Zhang, J.; Chen, P. C.; Yuan, B. K.; Ji, W.; Cheng, Z. H.; Qiu, X. H. Science 2013, 342, 611.
2. [2]
  Kawai, S.; Nishiuchi, T.; Kodama, T.; Spijker, P.; Pawlak, R.; Meier, T.; Tracey, J.; Kubo, T.; Meyer, E.; Foster, A. S. Sci. Adv. 2017, 3, e1603258.
3. [3]
  Li, G.; Zhang, Y. Y.; Li, Q. M.; Wang, C.; Yu, Y.; Zhang, B. B.; Hu, H. S.; Zhang, W. Q.; Dai, D. X.; Wu, G. R.;et al. Nat. Commun. 2020, 11, 5449.
4. [4]
  Dereka, B.; Yu, Q.; Lewis, Nicholas H. C.; Carpenter, W. B.; Bowman, J. M.; Tokmakoff, A. Science 2021,371, 160.
5. [5]
  Sweetman, A. M.; Jarvis, S. P.; Sang, H. Q.; Lekkas, I.; Rahe, P.; Wang, Y.; Wang, J. B.; Champness, N. R.; Kantorovich, L.; Moriarty, P.Nat. Commun. 2014, 5, 3931.
6. [6]
  Chibani, S.; Badawi, M.; Loiseau, T.; Volkringer, C.; Cantrel, L.; Paul, J. F. Phys. Chem. Chem. Phys. 2018, 20, 16770.
7. [7]
  Hao, M. H. J. Chem. Theory Comput. 2006, 2, 863.
8. [8]
  George, W. O.; Has, T.; Hossain, M. F.; Jones, B. F.; Lewis, R. J. Chem. Soc., Faraday Trans. 1998,94, 2701.
9. [9]
  Coussan, S.; Roubin, P.; Perchard, J. P. J. Phys. Chem. A 2004, 108, 7331.
10. [10]
  Fedor, A. M.; Toda, M. J. J. Chem. Educ. 2014, 91, 2191.
11. [11]
  Bec, K. B.; Futami, Y.; Woxjcik, M. J.; Ozaki, Y. Phys. Chem. Chem. Phys. 2016,18, 13666.
12. [12]
  Jadhav, D. L.; Karthick, N. K.; Kannan P. P.; Shanmugam, R.; Elangovan, A.; Arivazhagan, G. J. Mol. Struct. 2017, 1130, 497.
13. [13]
  Kannan, P. P.; Karthick, N. K.; Arivazhagan, G. Spectrochim. Acta A 2020,229, 117892.
14. [14]
15. [15]
  Tirado-Rives, J.; Jorgensen, W. L. J. Chem. Theory. Comput. 2008, 4 (2), 297.
16. [16]
  Emamian, S.; Lu, T.; Kruse, H.; Emamian, H. J. Comput. Chem. 2019, 40 (32), 2868.
17. [17]
  Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.;Petersson, G. A.; et al. Gaussian 16, Revision C.01; Gaussian, Inc.:Wallingford, CT, USA, 2019.
18. [18]
19. [19]
20. [20]
21. [21]
  Joseph W. O. Vibrational Analysis in Gaussian.[2022-05-06]. https://gaussian.com/vib/
22. [22]
  Merrick, J. P.; Moran, D.; Radom, L. J. Phys. Chem. A 2007, 111 (45), 11683.
23. [23]
24. [24]
  Malloum, A.; Fifen, J. J.; Conradie, J. Int. J. Quantum. Chem. 2020,120 (13), e26234.
25. [25]
  Golub, P.; Doroshenko, I.; Pogorelov, V. Phys. Lett. A 2014, 378, 1937.
26. [26]
  Golub, P.; Pogorelov, V.; Doroshenko, I. J. Mol. Liq. 2012, 169, 80.
1. [1]
  Lihua Jin , Lei Tian , Chaozhan Wang , Jiawei Liu , Quan Bai , Yan Li . Teaching Exploration and Practice of the Instrumental Analysis Experiment “Distinguishing Green Plastic Bags by Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy”. University Chemistry, 2026, 41(2): 360-365. doi: 10.12461/PKU.DXHX202502089
2. [2]
  Xu Liu , Chengxue Wu , Hui Li , Yang Wu . Computational chemistry-driven teaching reform of S_N2 reactions: quantitative analysis of competitive reaction pathways and pedagogical practice. University Chemistry, 2026, 41(7): 441-448. doi: 10.12461/PKU.DXHX202504109
3. [3]
  Supin Zhao , Jing Xie . Understanding the Vibrational Stark Effect of Water Molecules Using Quantum Chemistry Calculations. University Chemistry, 2025, 40(3): 178-185. doi: 10.12461/PKU.DXHX202406024
4. [4]
  Zhengxuan Chang , Haoyang Jiang , Weiguang Zhao . Development of an AI-powered infrared spectroscopy recognition and teaching assistance system for halogenated n-butane preparation experiment. University Chemistry, 2026, 41(7): 430-440. doi: 10.12461/PKU.DXHX202505070
5. [5]
  Xue Wu , Yupeng Liu , Bingzhe Wang , Lingyun Li , Zhenjian Li , Qingcheng Wang , Quansheng Cheng , Guichuan Xing , Songnan Qu . Rationally assembling different surface functionalized carbon dots for enhanced near-infrared tumor photothermal therapy. Acta Physico-Chimica Sinica, 2025, 41(9): 100109-0. doi: 10.1016/j.actphy.2025.100109
6. [6]
  Huiying Xu , Minghui Liang , Zhi Zhou , Hui Gao , Wei Yi . Application of Quantum Chemistry Computation and Visual Analysis in Teaching of Weak Interactions. University Chemistry, 2025, 40(3): 199-205. doi: 10.12461/PKU.DXHX202407011
7. [7]
  Hong Wu , Yuxi Wang , Hongyan Feng , Xiaokui Wang , Bangkun Jin , Xuan Lei , Qianghua Wu , Hongchun Li . Application of Computational Chemistry in the Determination of Magnetic Susceptibility of Metal Complexes. University Chemistry, 2025, 40(3): 116-123. doi: 10.12461/PKU.DXHX202405141
8. [8]
  Jianfeng Yan , Yating Xiao , Xin Zuo , Caixia Lin , Yaofeng Yuan . Comprehensive Chemistry Experimental Design of Ferrocenylphenyl Derivatives. University Chemistry, 2024, 39(4): 329-337. doi: 10.3866/PKU.DXHX202310005
9. [9]
  Ling Fan , Meili Pang , Yeyun Zhang , Yanmei Wang , Zhenfeng Shang . Quantum Chemistry Calculation Research on the Diels-Alder Reaction of Anthracene and Maleic Anhydride: Introduction to a Computational Chemistry Experiment. University Chemistry, 2024, 39(4): 133-139. doi: 10.3866/PKU.DXHX202309024
10. [10]
  Yang Wang , Yunpeng Fu , Xiaoji Liu , Guotao Zhang , Guobin Li , Wanqiang Liu , Jinglun Wang . Structural Analysis of Nitrile Solutions Based on Infrared Spectroscopy Probes. University Chemistry, 2025, 40(4): 367-374. doi: 10.12461/PKU.DXHX202406113
11. [11]
  Yuanyuan Ping , Wangqing Kong . 光催化碳氢键官能团化合成1-苯基-1,2-乙二醇. University Chemistry, 2025, 40(6): 238-247. doi: 10.12461/PKU.DXHX202408092
12. [12]
  Yinglian LI , Chengcheng ZHANG , Xinyu ZHANG , Xinyi WANG . Spin crossover in [Co(pytpy)₂]²⁺ complexes modified by organosulfonate anions. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1162-1172. doi: 10.11862/CJIC.20240087
13. [13]
  Yanfen PENG , Xinyue WANG , Tianbao LIU , Xiaoshuo WU , Yujing WEI . Syntheses and luminescence of four Cd(Ⅱ)/Zn(Ⅱ) complexes constructed by 1,3‐bis(4H‐1,2,4‐triazole)benzene. Chinese Journal of Inorganic Chemistry, 2025, 41(7): 1416-1426. doi: 10.11862/CJIC.20250018
14. [14]
  Aili Feng , Xin Lu , Peng Liu , Dongju Zhang . Computational Chemistry Study of Acid-Catalyzed Esterification Reactions between Carboxylic Acids and Alcohols. University Chemistry, 2025, 40(3): 92-99. doi: 10.12461/PKU.DXHX202405072
15. [15]
  Qian Huang , Zhaowei Li , Jianing Zhao , Ao Yu . Quantum Chemical Calculations Reveal the Details Below the Experimental Phenomenon. University Chemistry, 2024, 39(3): 395-400. doi: 10.3866/PKU.DXHX202309018
16. [16]
  Ying Zhu , Dongliang Tian , Ting Wang , Mingjie Liu . Integrating fundamentals, frontiers, and applications in basic chemistry education: a case study on hydrogen bond structures for cultivating top science and engineering talent. University Chemistry, 2026, 41(6): 35-39. doi: 10.12461/PKU.DXHX202509074
17. [17]
  Tingbo Wang , Yao Luo , Bingyan Hu , Ruiyuan Liu , Jing Miao , Huizhe Lu . Quantitative Computational Study on the Claisen Rearrangement Reaction of Allyl Phenyl Ethers: An Introduction to a Computational Chemistry Experiment. University Chemistry, 2024, 39(11): 278-285. doi: 10.12461/PKU.DXHX202403082
18. [18]
  Zhanhui Yang , Aijun Gao . Clarifying the Chinese nomenclature of “pinacolyl alcohol” and “pinacol”. University Chemistry, 2026, 41(7): 455-458. doi: 10.12461/PKU.DXHX202506030
19. [19]
  Yi Li , Zhaoxiang Cao , Peng Liu , Xia Wu , Dongju Zhang . Revealing the Coloration and Color Change Mechanisms of the Eriochrome Black T Indicator through Computational Chemistry and UV-Visible Absorption Spectroscopy. University Chemistry, 2025, 40(3): 132-139. doi: 10.12461/PKU.DXHX202405154
20. [20]
  Gang Ma , Siyu Jin , Bo Zheng , Lingyan Gao . Bound Water: Intelligent Regulation from Biological Hydrogen-Bond Networks to Artificial Materials. University Chemistry, 2026, 41(4): 275-279. doi: 10.12461/PKU.DXHX202504088

Get Citation

PDF

XML

Metrics

PDF Downloads(7)
Abstract views(3223)
HTML views(263)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Combining Infrared Spectroscopy Experiment with Quantum Chemical Calculations to Study Hydrogen Bond in Several Aliphatic Alcohol and CCl4 Solutions

Metrics

通讯作者: 陈斌, bchen63@163.com

Combining Infrared Spectroscopy Experiment with Quantum Chemical Calculations to Study Hydrogen Bond in Several Aliphatic Alcohol and CCl₄ Solutions