Theoretical study of the oxidation of alcohols to the carbonyl compounds with N-bromosuccinimide and H2O2

Oxidation of both aliphatic and aromatic alcohols in the presence of N-bromosuccinimide and hydrogen peroxide under transition metal-free conditions has been studied by means of density functional theory (DFT) method. Solvent effect on the reaction is evaluated with the polarizable continuum model (PCM) and is compared with the experimental outcomes. In particular, the reaction mechanism is proposed and proved by theoretical study.