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- Title
QUANTUM CHEMICAL STUDY OF THE MECHANISM OF REACTION OF 2,2,3,3-TETRAFLUOROPROPANOL WITH THIONYL CHLORIDE.
- Authors
VOSTRIKOVA, O. V.; TITOVA, E. S.; BABKIN, V. A.; ANDREEV, D. S.; BELOUSOVA, V. S.; VASHUTA, YU. A.; ARTSIS, M. I.; ZAIKOV, G. E.
- Abstract
For the first time, the mechanism of the reaction of 2,2,3,3-tetrafluoropropanol with thionyl chloride at the electronic level was studied using the classical quantum chemical method ab initio in the 3-21G basis. The reaction was studied in two directions. The first direction is synchronous simultaneous separation of chlorine and the formation of an O-S bond occurs. The second direction goes by the mechanism of the reaction of direct addition at the sulphur atom followed by the elimination of the chloride anion. It was found that the second direction is more energy-efficient than the first, since the reaction is barrier-free and the first direction-synchronous reaction has a barrier of more than 5 kJ/mol.
- Subjects
THIONYL chloride; ADDITION reactions; SULFUR
- Publication
Oxidation Communications, 2021, Vol 44, Issue 2, p285
- ISSN
0209-4541
- Publication type
Article