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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.
- Source :
-
Russian Journal of General Chemistry . Nov2023, Vol. 93 Issue 11, p2756-2763. 8p. - Publication Year :
- 2023
-
Abstract
- 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]
- Subjects :
- *APROTIC solvents
*POLAR solvents
*NITRITES
*IONS
Subjects
Details
- Language :
- English
- ISSN :
- 10703632
- Volume :
- 93
- Issue :
- 11
- Database :
- Academic Search Index
- Journal :
- Russian Journal of General Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 174371302
- Full Text :
- https://doi.org/10.1134/S107036322311004X