借助Multiwfn实现物理化学性质描述符的可视化：以单环B5N5为例

doi:10.3866/PKU.DXHX202303079

Abstract

Abstract:

Using Multiwfn, a free wavefunction analyzer, visualization of the descriptors of physical and chemical properties can greatly enrich the classroom-teaching contents, and will present the elegance of chemistry. In the current study, color-filled maps of localized-orbital locator (LOL) purely obtained through π electrons (LOL-π), electron localization function (ELF) color maps, and scanning tunnel microscope (STM) images were created based on the molecular orbitals of monocyclic B₅N₅. Additionally, molecular surface electrostatic potential, average local ionization energy (ALIE), and local electron affinity (LEA) were employed to visualize the reactive sites of B₅N₅. Interaction region indicator (IRI) and noncovalent interaction (NCI) analyses were performed and discussed to reveal the bonding and weak interactions in this material. The proposed study is a typical paragon for the usefulness of chemical software in facilitating the teaching of science in classrooms.

Key words: Visualization of the descriptors of physical and chemical properties, M06-2X-D3, Molecular orbital, Surface electrostatic potential, Electrophilic/nucleophilic reaction site, IRI

Xueli Cheng, Yanyun Zhao, Feng Li, Yongjuan Yang, Jianmei Han. Visualizing the Descriptors of the Physical and Chemical Properties of Monocyclic B₅N₅ Using Multiwfn[J].University Chemistry, 2023, 38(11): 301-308.

Figures/Tables 9

References 30

1	马雪香, 刘成卜, 张冬菊. 大学化学, 2022, 37 (12),2112089.
2	王慧婷, 石小飞, 魏东辉. 大学化学, 2023, 38 (2),266.
3	Lu, T.; Chen, F. J. Comput. Chem 2012, 33 (5),580. doi: 10.1002/jcc.22885
4	Humphrey, W.; Dalke, A.; Schulten, K. J. Mol. Graph 1996, 14 (1),33. doi: 10.1016/0263-7855(96)00018-5
5	Legault, C. Y. CYLview 1.0b; Université de Sherbrooke: Sherbrooke, Quebec, Canada, 2009.
6	Portmann, S.; Lüthi, H. P. Chimia 2000, 54 (12),766. doi: 10.2533/chimia.2000.766
7	程学礼, 赵燕云, 左健, 禚林海, 孙媛媛. 大学化学, 2023, 38 (11),318.
8	Kaiser, K.; Scriven, L. M.; Schulz, F.; Gawel, P.; Gross, L.; Anderson, H. L. Science 2019, 365 (6459),1299. doi: 10.1126/science.aay1914
9	Zhang, D.; Xiong, Q.; Chang, K. Nanoscale Adv 2020, 2 (10),4421. doi: 10.1039/D0NA00270D
10	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 09, Revision D. 01; Gaussian Inc. : Wallingford, CT, USA, 2013.
11	Cheng, X. Chem. Phys 2021, 541, 111047. doi: 10.1016/j.chemphys.2020.111047
12	Liu, Z.; Lu, T.; Chen, Q. Carbon 2020, 165, 468. doi: 10.1016/j.carbon.2020.04.099
13	Cheng, X.; Zhang, X.; Zhao, Y.; Zhuo, L. Chem. Phys. Lett 2023, 821, 140476. doi: 10.1016/j.cplett.2023.140476
14	Steinmann, S. N.; Mo, Y.; Corminboeuf, C. Phys. Chem. Chem. Phys 2011, 13 (46),20584. doi: 10.1039/c1cp21055f
15	Gonthier, J. F.; Steinmann, S. N.; Roch, L.; Ruggi, A.; Luisier, N.; Severin, K.; Corminboeuf, C. Chem. Commun 2012, 48 (74),9239. doi: 10.1039/c2cc33886f
16	Becke, A. D.; Edgecombe, K. E. J. Chem. Phys 1990, 92 (9),5397. doi: 10.1063/1.458517
17	卢天, 陈飞武. 物理化学学报, 2011, 27 (12),2786.
18	Tersoff, J.; Hamann, D. R. Phys. Rev. Lett 1983, 50 (25),1998. doi: 10.1103/PhysRevLett.50.1998
19	Tersoff, J.; Hamann, D. R. Phys. Rev. B 1985, 31 (2),805. doi: 10.1103/PhysRevB.31.805
20	卢天, 陈飞武. 物理化学学报, 2012, 28 (1),1.
21	Zhao, Y.; Cheng, X.; Nie, K.; Han, Y.; Li, J. Comput. Theor. Chem 2021, 1203, 113329. doi: 10.1016/j.comptc.2021.113329
22	Cheng, X.; Li, F.; Zhao, Y.; Cheng, X.; Nie, K.; Han, Y.; Yang, Y. J. Phys. Org. Chem 2022, 35 (12),e4420. doi: 10.1002/poc.4420
23	Sobereva@北京科音. 使用Multiwfn+VMD快速地绘制静电势着色的分子范德华表面图和分子间穿透图. [2022-12-28]. http://bbs.keinsci.com/thread-11080-1-1.html
24	Murray, J. S.; Politzer, P. WIREs Comput. Mol. Sci 2017, 7 (6),e1326. doi: 10.1002/wcms.1326
25	Suresh, C. H.; Remya, G. S.; Anjalikrishna, P. K. WIREs Comput. Mol. Sci 2022, 12 (5),e1601. doi: 10.1002/wcms.1601
26	Lu, T.; Chen, Q. Chem. - Methods 2021, 1 (5),231. doi: 10.1002/cmtd.202100007
27	Cheng, X.; Zhao, Y.; Liu, J.; Sun, J.; Miao, Y.; Ling, B. ChemistrySelect 2023, 8 (11),e202204696.
28	Johnson, E. R.; Keinan, S.; Mori-Sánchez, P.; Contreras-García, J.; Cohen, A. J.; Yang, W. J. Am. Chem. Soc 2010, 132 (18),6498.
29	Lu, T.; Chen, Q. J. Comput. Chem 2022, 43 (8),539.
30	Sobereva@北京科音. 使用IRI方法图形化考察化学体系中的化学键和弱相互作用. [2022-12-28]. http://bbs.keinsci.com/thread-23457-1-1.html.

[1]	Chengtian Liang, Boyuan Zheng, Ning Fang. Analysis of Coordination Chemistry Test Questions in the 38th China Chemistry Olympiad (Preliminary Round) [J]. University Chemistry, 2025, 40(8): 394-400.
[2]	Shuai Yuan, Yaofeng Yuan. Academician Chengye Yuan and Organic Phosphorus Chemistry [J]. University Chemistry, 2025, 40(7): 393-400.
[3]	Jiying Liu, Zehua Li, Wenjing Zhang, Donghui Wei. Molecular Orbital and Nucleus-Independent Chemical Shift Calculations for C₆H₆ and B₁₂H₁₂^2-: A Computational Chemistry Experiment [J]. University Chemistry, 2025, 40(3): 186-192.
[4]	Yang Chen, Xiuying Wang, Nengqin Jia. Ideological and Political Design, Blended Teaching Practice of Physical Chemistry Experiment: Pb-Sn Binary Metal Phase Diagram [J]. University Chemistry, 2025, 40(3): 223-229.
[5]	Jinghan Xu, Yang Wang, Donghui Wei. Drawing Cross-Sectional Contour Maps of π Molecular Orbitals [J]. University Chemistry, 2025, 40(3): 23-29.
[6]	Zhongming Song, Xingting Ma, Shuqing Li, Shengran A, Yuyang Zhang, Jing Tang, Yue Yao, Yueyuan Mao, Shengbiao Zheng, Wanwan Yao. Synthesis and Characterization of Iridium Complex: A Comprehensive Chemistry Experiment [J]. University Chemistry, 2025, 40(2): 278-288.
[7]	Lijun Yang. Thoughts and Practices on Enhancing Students’ Comprehension through Visualized Instruction of Structural Chemistry [J]. University Chemistry, 2025, 40(10): 295-302.
[8]	Hong He, Xiadie Wu, Zhongwei Hou, Lei Wang. Recent Advances in the Electrochemical Aziridination of Alkenes [J]. University Chemistry, 2025, 40(1): 196-205.
[9]	Zhongping Yao, Ying Song, Peilin Cong, Yang Li, Chunxiang Li, Songtao Lu, Xiaohong Wu. Exploration and Practice of Ideological and Political Education in “Surface Physical Chemistry” Course Guided by “Spirit of the Congratulation Letter” [J]. University Chemistry, 2025, 40(1): 109-113.
[10]	Wenliang Wang, Weina Wang, Sufan Wang, Fengyi Liu, Tian Sheng, Tao Zhou, Nan Wei. “High Viewpoint, Penetrating Explanation, and Far-Reaching Extension” Are the Fundamental Principles for Effective Teaching: Taking Structural Chemistry Classroom Teaching as an Example [J]. University Chemistry, 2025, 40(1): 353-361.
[11]	Fengmiao Yu, Yang Sheng, Chanyue Li, Bao Li. The Three Lives of Aspirin [J]. University Chemistry, 2024, 39(9): 115-121.
[12]	Weihua Jiang, Yongsheng Zhou, Qiaoqiao Teng. Progressive Teaching Model in the Practice and Exploration of Ideological and Political Education in Laboratory Courses: Taking the Organic Chemistry Experiment "Synthesis of Aspirin" as an Example [J]. University Chemistry, 2024, 39(2): 99-104.
[13]	Yu Gao, Xiaoxiao Wang, Yingying Li, Shengli Chen. Molecular Orbital Theory Description and Computational Study of Ion-Coupled Electron Transfer in Olivine-Type Materials [J]. University Chemistry, 2024, 39(12): 369-377.
[14]	Yanhui Sun, Junmin Nan, Guozheng Ma, Xiaoxi Zuo, Guoliang Li, Xiaoming Lin. Exploration and Teaching Practice of Ideological and Political Elements in Interface Physical Chemistry: Taking “Additional Pressure on Curved Surfaces” as an Teaching Example [J]. University Chemistry, 2024, 39(11): 20-27.
[15]	Sifang Zhang, Yanli Tan, Yu Tao, Jiaoyan Zhao, Haihong Zhu. Exploration and Practice of Ideological and Political Cases in the Course of Chemistry History and Methodology [J]. University Chemistry, 2024, 39(10): 377-388.

Visualizing the Descriptors of the Physical and Chemical Properties of Monocyclic B₅N₅ Using Multiwfn

RichHTML

PDF

Like

Knowledge

Abstract

Cite this article

share this article

Figures/Tables 9

References 30

Related Articles 15

Metrics

Recommended 0

Visualizing the Descriptors of the Physical and Chemical Properties of Monocyclic B5N5 Using Multiwfn

RichHTML

PDF

Like

Knowledge

Abstract

Cite this article

share this article

Figures/Tables 9

References 30

Related Articles 15

Metrics

Recommended 0

Visualizing the Descriptors of the Physical and Chemical Properties of Monocyclic B₅N₅ Using Multiwfn