The lifetime of polychlorophenyl radicals in methanol: A SCC–DFTB molecular dynamics study

The state of molecules of mono-, di-, and trichlorobenzenes in the gas phase and methanol solution is explored using quantum chemical molecular dynamics simulations. It is proved that saturation of chloroaryl radicals in methanol is realized using a hydrogen atom from the methyl group of solvents rather than from the hydroxyl group in most cases. No evident correlation was established between the lifetimes and other properties of radicals or their parent molecules, pointing to the importance of a solvate shell as a factor controlling the migration and diffusion of H atoms during the saturation of chloroaryl radicals.