Quantum-Chemical Study of the Reaction Mechanism of 2-Mercaptobenzothiazole with Iodomethyl(dimethyl)phenylsilane in the Presence of Iodine

A quantum-chemical study of the reaction mechanism of 2-mercaptobenzothiazole with (iodomethyl)(dimethyl)phenylsilane in the presence of iodine was performed by the B3LYP/6-311G(d,p) method. Possible routes of formation of annulated heterocyclic systems were proposed. It was found the molecular iodine involved in the reaction has a decisive effect on the thermodynamic and kinetic characteristics of the cyclization process.