Published February 2019 | Version v1
Journal article Metadata-only

Quantum-Chemical Study of the Reaction Mechanism of 2-Mercaptobenzothiazole with Iodomethyl(dimethyl)phenylsilane in the Presence of Iodine

Creators

  • 1. Russian Academy of Sciences, Favorskii Institute of Chemistry, Siberian Branch (Russian Federation)

Description

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.

Additional details

Identifiers

DOI
10.1134/S1070428019020015;

Publishing Information

Journal Title
Russian Journal of Organic Chemistry
Journal Volume
55
Journal Issue
2
Journal Page Range
p. 129-136
ISSN
1070-4280

INIS

Country of Publication
Russian Federation
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
51108815
Subject category
S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
Descriptors DEI
ALKYLATION; CALCULATION METHODS; CYCLIZATION; IODINE; REACTION KINETICS; THERMODYNAMICS
Descriptors DEC
CHEMICAL REACTIONS; ELEMENTS; HALOGENS; KINETICS; NONMETALS

Optional Information

Copyright
Copyright (c) 2019 Pleiades Publishing, Ltd.