Quantum Chemical Study of the Mechanism of Formation of a Fused Heterocyclic System from 4,5-Dihydro-1H-imidazole-2-thiol and 1-Iodopropan-2-one

Abstract

Five possible paths of the formation of imidazo[2,1-b][1,3]thiazole fused heterocyclic system in the reaction of 4,5-dihydro-1H-imidazole-2-thiol with 1-iodopropan-2-one have been simulated by DFT B3LYP quantum chemical calculations. Analysis of the thermodynamic and kinetic parameters of the reaction has revealed two most probable paths leading to two isomeric structures. It has been found that the formation of fused heterocyclic system is possible only with participation of triiodide ion.