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- Title
Quantum-chemical study of mechanisms of reaction between 1,3,5-trimethyl-1 H-pyrazole-4-carbaldehyde with 2-mercaptoethanol.
- Authors
Shagun, V.; Shatrova, A.; Papernaya, L.; Levkovskaya, G.
- Abstract
By quantum-chemical method MP2/6-311+G**//B3LYP/6-31+G** competing reaction channels were studied of the formation of pyrazolyl-1,3-oxathiolane and/or bis(2-hydroxyethyl)dithioacetal from 1,3,5-trimethyl-1H-pyrazole-4-carbaldehyde and 2-mercaptoethanol. The kinetically controlled formation of bis(2-hydroxyethyl) dithioacetal is governed by the concentration in the reaction mixture of 2-mercaptoethanol dimers. The reaction by stages of 1,3,5-trimethyl-1H-pyrazole-4-carbaldehyde with the molecules of mercaptoethanol results in the prevailing formation of 2-(pyrazol-4-yl)-1,3-oxathiolane structures.
- Subjects
MERCAPTOETHANOL; CHEMOSELECTIVITY; THIOPHENES; THIOACETALS; PYRAZOLES
- Publication
Russian Journal of Organic Chemistry, 2013, Vol 49, Issue 2, p276
- ISSN
1070-4280
- Publication type
Article
- DOI
10.1134/S1070428013020164