借助Multiwfn实现物理化学性质描述符的可视化：以单环B<sub>5</sub>N<sub>5</sub>为例

引用本文: 程学礼, 赵燕云, 李峰, 杨永娟, 韩建梅. 借助Multiwfn实现物理化学性质描述符的可视化：以单环B₅N₅为例[J]. 大学化学, 2023, 38(11): 301-308. doi: 10.3866/PKU.DXHX202303079 shu

Citation: 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. doi: 10.3866/PKU.DXHX202303079 shu

借助Multiwfn实现物理化学性质描述符的可视化：以单环B₅N₅为例

程学礼 ^{1,
,} ,
赵燕云 ^1, ,
李峰 ^{2,
,} ,
杨永娟 ^1, ,
韩建梅 ^1,

1.
泰山学院化学化工学院, 山东泰安 271000;
2.
泰山学院物理与电子工程学院, 山东泰安 271000

通讯作者: 程学礼,Email:x_cheng@tsu.edu.cn; 李峰,Email:fenglitsu@163.com

基金项目:
泰山学院2022年度教师教育研究专项课题（JY-01-202210）；2021年泰安市教育科学研究专项课题（TJK202106ZX029）；泰山学院第14批教改课题（JG202119）

摘要: 借助化学软件实现物理化学性质描述符的可视化能够极大地丰富课堂教学的内容，展现化学中的美。本文基于分子轨道绘制了仅由π电子贡献的定域化轨道定位函数（LOL-π）填色图、电子定域化函数（ELF）和扫描隧道显微镜（STM）图像，用表面静电势、平均局部离子化能（ALIE）、局部电子亲合能（LEA）可视化了分子表面反应位点，并用相互作用区域指示函数（IRI）和非键作用（NCI）函数分析揭示了B₅N₅单环的成键情况和弱相互作用，是把科研成果应用于课堂教学的典型范例。

关键词:

English

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

Xueli Cheng ^{1,
,} ,
Yanyun Zhao ^1, ,
Feng Li ^{2,
,} ,
Yongjuan Yang ^1, ,
Jianmei Han ^1,

1.
School of Chemistry and Chemical Engineering, Taishan University, Tai'an 271000, Shandong Province, China;
2.
School of Physics and Electronic Engineering, Taishan University, Tai'an 271000, Shandong Province, China

Corresponding author: Xueli Cheng, ; Feng Li,

Received Date: 27 March 2023

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

1. [1]
  马雪香, 刘成卜, 张冬菊. 大学化学, 2022, 37 (12), 2112089.
2. [2]
  王慧婷, 石小飞, 魏东辉. 大学化学, 2023, 38 (2), 266.
3. [3]
  Lu, T.; Chen, F. J. Comput. Chem. 2012, 33 (5), 580.Lu, T.; Chen, F. J. Comput. Chem. 2012, 33 (5), 580.
4. [4]
  Humphrey, W.; Dalke, A.; Schulten, K. J. Mol. Graph. 1996, 14 (1), 33.Humphrey, W.; Dalke, A.; Schulten, K. J. Mol. Graph. 1996, 14 (1), 33.
5. [5]
  Legault, C. Y. CYLview 1.0b; Université de Sherbrooke:Sherbrooke, Quebec, Canada, 2009.Legault, C. Y. CYLview 1.0b; Université de Sherbrooke:Sherbrooke, Quebec, Canada, 2009.
6. [6]
  Portmann, S.; Lüthi, H. P. Chimia 2000, 54 (12), 766.Portmann, S.; Lüthi, H. P. Chimia 2000, 54 (12), 766.
7. [7]
  程学礼, 赵燕云, 左健, 禚林海, 孙媛媛. 大学化学, 2023, 38 (11), 318.
8. [8]
  Kaiser, K.; Scriven, L. M.; Schulz, F.; Gawel, P.; Gross, L.; Anderson, H. L. Science 2019, 365 (6459), 1299.Kaiser, K.; Scriven, L. M.; Schulz, F.; Gawel, P.; Gross, L.; Anderson, H. L. Science 2019, 365 (6459), 1299.
9. [9]
  Zhang, D.; Xiong, Q.; Chang, K. Nanoscale Adv. 2020, 2 (10), 4421.Zhang, D.; Xiong, Q.; Chang, K. Nanoscale Adv. 2020, 2 (10), 4421.
10. [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.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. [11]
  Cheng, X. Chem. Phys. 2021, 541, 111047.Cheng, X. Chem. Phys. 2021, 541, 111047.
12. [12]
  Liu, Z.; Lu, T.; Chen, Q. Carbon 2020, 165, 468.Liu, Z.; Lu, T.; Chen, Q. Carbon 2020, 165, 468.
13. [13]
  Cheng, X.; Zhang, X.; Zhao, Y.; Zhuo, L. Chem. Phys. Lett. 2023, 821, 140476.Cheng, X.; Zhang, X.; Zhao, Y.; Zhuo, L. Chem. Phys. Lett. 2023, 821, 140476.
14. [14]
  Steinmann, S. N.; Mo, Y.; Corminboeuf, C. Phys. Chem. Chem. Phys. 2011, 13 (46), 20584.Steinmann, S. N.; Mo, Y.; Corminboeuf, C. Phys. Chem. Chem. Phys. 2011, 13 (46), 20584.
15. [15]
  Gonthier, J. F.; Steinmann, S. N.; Roch, L.; Ruggi, A.; Luisier, N.; Severin, K.; Corminboeuf, C. Chem. Commun. 2012, 48 (74), 9239.Gonthier, J. F.; Steinmann, S. N.; Roch, L.; Ruggi, A.; Luisier, N.; Severin, K.; Corminboeuf, C. Chem. Commun. 2012, 48 (74), 9239.
16. [16]
  Becke, A. D.; Edgecombe, K. E. J. Chem. Phys. 1990, 92 (9), 5397.Becke, A. D.; Edgecombe, K. E. J. Chem. Phys. 1990, 92 (9), 5397.
17. [17]
  卢天, 陈飞武. 物理化学学报, 2011, 27 (12), 2786.
18. [18]
  Tersoff, J.; Hamann, D. R. Phys. Rev. Lett. 1983, 50 (25), 1998.Tersoff, J.; Hamann, D. R. Phys. Rev. Lett. 1983, 50 (25), 1998.
19. [19]
  Tersoff, J.; Hamann, D. R. Phys. Rev. B 1985, 31 (2), 805.Tersoff, J.; Hamann, D. R. Phys. Rev. B 1985, 31 (2), 805.
20. [20]
  卢天, 陈飞武. 物理化学学报, 2012, 28 (1), 1.
21. [21]
  Zhao, Y.; Cheng, X.; Nie, K.; Han, Y.; Li, J. Comput. Theor. Chem. 2021, 1203, 113329.Zhao, Y.; Cheng, X.; Nie, K.; Han, Y.; Li, J. Comput. Theor. Chem. 2021, 1203, 113329.
22. [22]
  Cheng, X.; Li, F.; Zhao, Y.; Cheng, X.; Nie, K.; Han, Y.; Yang, Y. J. Phys. Org. Chem. 2022, 35 (12), e4420.Cheng, X.; Li, F.; Zhao, Y.; Cheng, X.; Nie, K.; Han, Y.; Yang, Y. J. Phys. Org. Chem. 2022, 35 (12), e4420.
23. [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. [24]
  Murray, J. S.; Politzer, P. WIREs Comput. Mol. Sci. 2017, 7 (6), e1326.Murray, J. S.; Politzer, P. WIREs Comput. Mol. Sci. 2017, 7 (6), e1326.
25. [25]
  Suresh, C. H.; Remya, G. S.; Anjalikrishna, P. K. WIREs Comput. Mol. Sci. 2022, 12 (5), e1601.Suresh, C. H.; Remya, G. S.; Anjalikrishna, P. K. WIREs Comput. Mol. Sci. 2022, 12 (5), e1601.
26. [26]
  Lu, T.; Chen, Q. Chem.-Methods 2021, 1 (5), 231.Lu, T.; Chen, Q. Chem.-Methods 2021, 1 (5), 231.
27. [27]
  Cheng, X.; Zhao, Y.; Liu, J.; Sun, J.; Miao, Y.; Ling, B. ChemistrySelect 2023, 8 (11), e202204696.Cheng, X.; Zhao, Y.; Liu, J.; Sun, J.; Miao, Y.; Ling, B. ChemistrySelect 2023, 8 (11), e202204696.
28. [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.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. [29]
  Lu, T.; Chen, Q. J. Comput. Chem. 2022, 43 (8), 539.Lu, T.; Chen, Q. J. Comput. Chem. 2022, 43 (8), 539.
30. [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

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借助Multiwfn实现物理化学性质描述符的可视化：以单环B₅N₅为例

通讯作者: 程学礼,Email:x_cheng@tsu.edu.cn; 李峰,Email:fenglitsu@163.com

English

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

Corresponding author: Xueli Cheng, ; Feng Li,

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借助Multiwfn实现物理化学性质描述符的可视化：以单环B5N5为例

通讯作者: 程学礼,Email:x_cheng@tsu.edu.cn; 李峰,Email:fenglitsu@163.com

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