Routes of Conversion of 2,2-Di-(4-nitrophenyl)-1,1,1-trichloroethane into 4,4′-Dinitrobenzophenone via the Interaction with Nitrite Ion: Quantum Chemical Approach.

Quantum-chemical simulations of the transformation of 2,2-di(nitrophenyl)-1,1,1-trichloroethane into 4,4′-dinitrobenzophenone during the interaction with nitrite ion in aprotic polar solvents have been performed. It has been established that the dehydrochlorination reaction of 2,2-di(nitrophenyl)-1,1,1-trichloroethane proceeds via a synchronous E2H mechanism. A possible scheme for subsequent formation of 4,4′-dinitrobenzophenone has been proposed. For each stage of the multistage process, spatial structures have been simulated and the energy parameters of pre-reaction, activated, and post-reaction complexes have been calculated. [ABSTRACT FROM AUTHOR]