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 a...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.展开更多
基金Supported by the National Natural Science Foundation of China（Nos.21473083, 21133005）.
文摘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.
