New Investigation of Potential Acting on an Electron in a Molecule to Draw Molecular Faces

• Published in: Chemical research in Chinese universities Vol. 31; no. 6; pp. 982 - 986
• Main Authors: Du, Xia, Zhu, Yijing, Liu, Shuang, Zhao, Dongxia
• Format: Journal Article
• Language: English
• Published: Changchun Jilin University and The Editorial Department of Chemical Research in Chinese Universities 01-12-2015; Institute of Traditional Chinese Medicine, Shaanxi Academy of Traditional Chinese Medicine, Xi'an 710003, P.R.China%School of Physics and Electronic Technology, Liaoning Normal University, Dalian 116029, P.R.China%School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, P.R.China
• Subjects: ABEEM; Analytical Chemistry; Chemistry; Chemistry and Materials Science; Chemistry/Food Science; Inorganic Chemistry; Organic Chemistry; Physical Chemistry; 从头算方法; 从头计算方法; 大分子; 潜在作用; 点电荷模型; 电子运动; 电荷分布; Molecular face(MF); Boundary distance(BD); Molecular face surface area(MFSA); Potential acting on an electron in a molecule(PAEM)
• ISSN: 1005-9040; 2210-3171
• DOI: 10.1007/s40242-015-5283-z

A new approach to calculate the potential acting on an electron in a molecule（PAEM） has been established for drawing the molecular face（MF） of a macromolecule, according to the classic point charge model and the atom-bond electronegativity equalization method（ABEEMσπ） for one electron in a molecule. We introduced a dy- namic charge distribution from the view of a local electron movement in a molecule based on the new approach, and as further direct evidence, we calculated some physical quantities using the original ab initio method and the new method to verify the accuracy of the method, such as the boundary distance（BD）, molecular face surface area（MFSA） and molecular reactivities indicated by the MFs for a variety of organic molecules. All the results by the new method are in agreement with the results by ab initio method.