Mechanism of Dehydrohalogenation of 2,2-Di(4-chlorophenyl)-1,1,1-trichloroethane in NaOH–N,N-Dimethylformamide System: A Quantum-Chemical Approach

Abstract

The processes of alkaline hydrolysis of an amide solvent and the dehydrochlorination reaction of 2,2-di(4-chlorophenyl)-1,1,1-trichloroethane in NaOH–DMF system were simulated. A quantum-chemical analysis of the thermodynamic parameters of the processes proceeding with the participation of competing reagents such as the hydroxide anion and the intermediate anion of the DMF alkaline hydrolysis process in the system was carried out. The most probable dehydrochlorinating reagent and the reaction mechanism were proposed.