高等学校化学研究 ›› 2015, Vol. 31 ›› Issue (6): 982-986.doi: 10.1007/s40242-015-5283-z
New Investigation of Potential Acting on an Electron in a Molecule to Draw Molecular Faces
DU Xia1, ZHU Yijing2, LIU Shuang2, ZHAO Dongxia3
- 1. Institute of Traditional Chinese Medicine, Shaanxi Academy of Traditional Chinese Medicine, Xi'an 710003, P. R. China;
2. School of Physics and Electronic Technology, Liaoning Normal University, Dalian 116029, P. R. China;
3. School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, P. R. China
New Investigation of Potential Acting on an Electron in a Molecule to Draw Molecular Faces
DU Xia1, ZHU Yijing2, LIU Shuang2, ZHAO Dongxia3
- 1. Institute of Traditional Chinese Medicine, Shaanxi Academy of Traditional Chinese Medicine, Xi'an 710003, P. R. China;
2. School of Physics and Electronic Technology, Liaoning Normal University, Dalian 116029, P. R. China;
3. School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, P. R. China
摘要：
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 dynamic 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.