Email this article Transformation of 2,2-Di(3-nitro-4-chlorophenyl)-1,1,1-trichloroethane in the Alkali–Amide Solvent Medium
- Authors: Guzov E.A.1, Kuzhin M.B.1, Baranova M.P.1, Kazin V.N.1
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Affiliations:
- P. G. Demidov Yaroslavl State University
- Issue: Vol 94, No 2 (2024)
- Pages: 185-193
- Section: Articles
- URL: https://journals.rcsi.science/0044-460X/article/view/260282
- ID: 260282
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Abstract
A quantum chemical analysis of the transformation pathways of 2,2-di(3-nitro-4-chlorophenyl)-1,1,1-trichloroethane in NaOH–DMF, involving competing reagents, was performed. For each reaction, spatial structures were modeled and the energy parameters of the pre-reaction, activated and post-reaction complexes were calculated. As a result of the analysis of the thermodynamic parameters of the reactions, the most energetically favorable scheme for the transformation of 2,2-di(3-nitro-4-chlorophenyl)-1,1,1-trichloroethane into 2,2-di(3-nitro-4-N,N-dimethylaminophenyl)-1,1-dichloroethene was proposed. The mechanisms of the occurring reactions were established.
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About the authors
E. A. Guzov
P. G. Demidov Yaroslavl State University
Email: kaz@uniyar.ac.ru
Russian Federation, Yaroslavl, 150003
M. B. Kuzhin
P. G. Demidov Yaroslavl State University
Email: kaz@uniyar.ac.ru
Russian Federation, Yaroslavl, 150003
M. P. Baranova
P. G. Demidov Yaroslavl State University
Email: kaz@uniyar.ac.ru
Russian Federation, Yaroslavl, 150003
V. N. Kazin
P. G. Demidov Yaroslavl State University
Author for correspondence.
Email: kaz@uniyar.ac.ru
Russian Federation, Yaroslavl, 150003
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