Charge Distributions of Gas-phase SN2 Reactions: ABEEM-σπ Method Compared with Potential Acting on an Electron in a Molecule

Abstract

The SN2 reactions at C and Si have been investigated by ABEEM-σπ method compared with the potential acting on an electron in a molecule (PAEM). The ABEEM-σπ model demonstrates the charge distributions of the atom region, bond region, and lone-pair electron region during the course of the reaction. The differences between title reactions have been demonstrated. Studies indicate that there are good linear correlations among the charges obtained by ABEEM-σπ method, the force constants, the relative energies, the ionization potentials, etc. This study enhances our understanding of the electron transfer from the nucleophile to the leaving group.