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

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: 7 May 2024
Revised Date: 2 September 2024

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.
- Computational chemistry experiment,
- Excited-state calculation,
- Circularly polarized luminescence
1. [1]
  Yang, X.; Gao, X.; Zheng, Y.-X.; Kuang, H.; Chen, C.-F.; Liu, M.; Duan, P.; Tang, Z. CCS Chem. 2023, 5, 2760.
2. [2]
  Zhang, Y.; Yu, S.; Han, B.; Zhou, Y.; Zhang, X.; Gao, X.; Tang, Z. Matter 2022, 5, 837.
3. [3]
  Guo, Q.; Zhang, M.; Tong, Z.; Zhao, S.; Zhou, Y.; Wang, Y.; Jin, S.; Zhang, J.; Yao, H.-B.; Zhu, M.; et al. J. Am. Chem. Soc. 2023, 145, 4246.
4. [4]
  Han, J.; Guo, S.; Lu, H.; Liu, S.; Zhao, Q.; Huang, W. Adv. Opt. Mater. 2018, 6, 1800538.
5. [5]
  Liao, K.; Hu, X.; Cheng, Y.; Yu, Z.; Xue, Y.; Chen, Y.; Gong, Q. Adv. Opt. Mater. 2019, 7, 1900350.
6. [6]
  Zhang, M.; Guo, Q.; Li, Z.; Zhou, Y.; Zhao, S.; Tong, Z.; Wang, Y.; Li, G.; Jin, S.; Zhu, M. Sci. Adv. 2023, 9, eadi9944.
7. [7]
  Dai, Y.; Chen, J.; Zhao, C.; Feng, L.; Qu, X. Angew. Chem. Int. Ed. 2022, 61, e202211822.
8. [8]
  Imai, Y.; Nakano, Y.; Kawai, T.; Yuasa, J. Angew. Chem. Int. Ed. 2018, 130, 9111.
9. [9]
10. [10]
11. [11]
12. [12]
13. [13]
14. [14]
15. [15]
16. [16]
17. [17]
  Frisch, M.; Trucks, G.; Schlegel, H.; Scuseria, G.; Robb, M.; Cheeseman, J.; Scalmani, G.; Barone, V.; Petersson, G.; Nakatsuji, H.; et al. Gaussian 16, Revision C.01; Gaussian Inc.: Wallingford, CT, USA, 2016.
18. [18]
  Dennington, R.; Keith, T. A.; Millam, J. M. Gaussview, Version 6; John M. Semichem Inc.: Shawnee Mission, KS, USA, 2016.
19. [19]
  Gong, Z.-L.; Zhu, X.; Zhou, Z.; Zhang, S.-W.; Yang, D.; Zhao, B.; Zhang, Y.-P.; Deng, J.; Cheng, Y.; Zheng, Y.-X. Sci. China Chem. 2021, 64, 2060.
20. [20]
  Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
21. [21]
  Becke, A. D. Phys. Rev. A 1988, 38, 3098.
22. [22]
  Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
23. [23]
  Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
24. [24]
  Casida, M. E. Time-Dependent Density Functional Response Theory for Molecules. In Recent Advances in Density Functional Methods: (Part I); Chong, D. P. Ed.; World Scientific: Singapore, 1995; pp. 155-192.
25. [25]
  Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1971, 54, 724.
26. [26]
  Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
27. [27]
  Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213.
28. [28]
  Miertuš, S.; Scrocco, E.; Tomasi, J. Chem. Phys. 1981, 55, 117.
29. [29]
  Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. V. R. J. Comput. Chem. 1983, 4, 294.
30. [30]
  Zhou, Q.; Hou, X.; Wang, J.; Ni, Y.; Fan, W.; Li, Z.; Wei, X.; Li, K.; Yuan, W.; Xu, Z. Angew. Chem. Int. Ed. 2023, 135, e202302266.
31. [31]
  Shen, Y.-J.; Peng, L.-J.; Diao, L.-N.; Yao, N.-T.; Chen, W.-K.; Yang, Y.; Qiu, M.; Zhu, W.-X.; Li, X.; Wang, X.-Y. Org. Lett. 2024, 26, 7279.
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沈阳化工大学材料科学与工程学院沈阳 110142