Topological and natural population analyses of gas-phase identity SN2 reactions of some methyl halides: Backside attack

The atoms in molecules (AIM) and natural population (NP) analyses have been used for a number of points along the intrinsic reaction coordinate (IRC) of some backside identity SN2 reactions (X− + CH3X = XCH3 + X−; X = F, C1, Br). Several integrated properties over the atomic basins (charge, atomic energy, Hartree-Fock energy, and atomic volume) have been obtained in natural coordinates and the changes of them have been calculated along the IRC. In addition, results of natural population analysis (natural charges, occupation numbers, and donor-acceptor interactions) have also been considered along the IRC.