Study of Charge Transfer in Radical Reactions of Hydrogen Atom Detachment Involving Triplet Nitro Compounds

Abstract

The hypothesis of the formation of a radical anion during the dark stage of the reaction of hydrogen atom transfer from the hydrogen sulfide molecule to a triplet molecule of a nitro compound has been verified by quantum chemistry methods. Analysis of changes in spin density during the reaction, as well as analysis of changes in electron density using real-time time-dependent density functional theory (RT TD-DFT), has not revealed charge transfer between the reactants. At the same time, the detected weak dependence of the energy parameters of the reaction on the dielectric permittivity of the solvent supports the hypothesis of charge transfer.