A Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives

Abstract

The substituent effect on the covalent character of C-H bonds in methane derivatives is evaluated by means of local descriptors based on the topology of the electron density. Halogens, -OH, -SH, ═O, ═S, -NO2, -NH2, and -OCH3 increase the covalent character of the remaining C-H bonds, while alkaline metals (-Li and -Na) result in the opposite trend. This study proposes that the inductive effect is due to polarization changes driven by substituent charges.