Molecular complexes and solvation interactions in the reaction of quinone imines with thiols
- Autores: Varlamov V.1, Krisyuk B.2, Grigorev V.1
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Afiliações:
- Institute of Problems of Chemical Physics, Russian Academy of Sciences
- Institute of Physiologically Active Compounds, Russian Academy of Sciences
- Edição: Volume 67, Nº 10 (2018)
- Páginas: 1851-1856
- Seção: Article
- URL: https://journals.rcsi.science/1066-5285/article/view/243090
- DOI: https://doi.org/10.1007/s11172-018-2298-x
- ID: 243090
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Resumo
This study aims to investigate the role of complexation between reagents and the role of solvation of reagents by solvents in the kinetics of chain reactions of quinone imines with thiols. The thermodynamic characteristics of the complexation of quinone imines with thiophenol in CCl4, chlorobenzene, and ethanol, as well as of the complexation of quinone imines and thiophenol with these solvents were calculated by quantum chemical methods (DFT calculations at the PBE/cc-pVDZ level of theory) and in terms of the additive-multiplicative model. Both approaches give consistent results. The formation of molecular complexes in quinone imine–thiphenol systems is accompanied by a 10–30 kJ mol–1 decrease in enthalpy and has only a slight effect on the reaction mechanism.
Sobre autores
V. Varlamov
Institute of Problems of Chemical Physics, Russian Academy of Sciences
Autor responsável pela correspondência
Email: varlamov@icp.ac.ru
Rússia, 1 prosp. Akad. Semenova, Chernogolovka, Moscow Region, 142432
B. Krisyuk
Institute of Physiologically Active Compounds, Russian Academy of Sciences
Email: varlamov@icp.ac.ru
Rússia, 1 Severnyi proezd, Chernogolovka, Moscow Region, 142432
V. Grigorev
Institute of Problems of Chemical Physics, Russian Academy of Sciences
Email: varlamov@icp.ac.ru
Rússia, 1 prosp. Akad. Semenova, Chernogolovka, Moscow Region, 142432