Email this article Quantum-Chemical Study of the Reaction Mechanism of 2-Mercaptobenzothiazole with Iodomethyl(dimethyl)phenylsilane in the Presence of Iodine
- Authors: Shagun V.A.1,2, Yarosh N.O.1, Shagun L.G.1
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Affiliations:
- Favorskii Institute of Chemistry, Siberian Branch
- Irkutsk National Research Technical University
- Issue: Vol 55, No 2 (2019)
- Pages: 129-136
- Section: Article
- URL: https://journals.rcsi.science/1070-4280/article/view/219787
- DOI: https://doi.org/10.1134/S1070428019020015
- ID: 219787
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Abstract
A quantum-chemical study of the reaction mechanism of 2-mercaptobenzothiazole with (iodomethyl)(dimethyl)phenylsilane in the presence of iodine was performed by the B3LYP/6-311G(d,p) method. Possible routes of formation of annulated heterocyclic systems were proposed. It was found the molecular iodine involved in the reaction has a decisive effect on the thermodynamic and kinetic characteristics of the cyclization process.
About the authors
V. A. Shagun
Favorskii Institute of Chemistry, Siberian Branch; Irkutsk National Research Technical University
Email: yarosh.nina@irioch.irk.ru
Russian Federation, ul. Favorskogo 1, Irkutsk, 664033; ul. Lermontova 83, Irkutsk, 664074
N. O. Yarosh
Favorskii Institute of Chemistry, Siberian Branch
Author for correspondence.
Email: yarosh.nina@irioch.irk.ru
Russian Federation, ul. Favorskogo 1, Irkutsk, 664033
L. G. Shagun
Favorskii Institute of Chemistry, Siberian Branch
Email: yarosh.nina@irioch.irk.ru
Russian Federation, ul. Favorskogo 1, Irkutsk, 664033
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