Quantum chemical calculations of the transformation of 2,2-di(nitrophenyl)-1,1,1-trichloroethane into 4,4′-dinitrobenzophenone upon reaction with nitrite ion in aprotic polar solvents were performed. It was established that the dehydrochlorination reaction of 2,2-di(nitrophenyl)-1,1,1-trichloroethane proceeds via a synchronous E2H mechanism. A possible scheme for the subsequent formation of 4,4′-dinitrobenzophenone was proposed. For each stage of a multistage process, spatial structures were modeled and the energy parameters of pre-reaction, activated and post-reaction complexes were calculated.