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

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

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

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.
1. [1]
2. [2]
3. [3]
  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.
5. [5]
  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.
7. [7]
8. [8]
  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.
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.
11. [11]
  Cheng, X. Chem. Phys. 2021, 541, 111047.
12. [12]
  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.
14. [14]
  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.
16. [16]
  Becke, A. D.; Edgecombe, K. E. J. Chem. Phys. 1990, 92 (9), 5397.
17. [17]
18. [18]
  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.
20. [20]
21. [21]
  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.
23. [23]
24. [24]
  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.
26. [26]
  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.
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.
29. [29]
  Lu, T.; Chen, Q. J. Comput. Chem. 2022, 43 (8), 539.
30. [30]
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

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南开大学师唯/华北电力大学（保定）刘景维：二维配位聚合物中有序的亲锂冠醚位点用于无枝晶锂沉积

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通讯作者: 陈斌, bchen63@163.com

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