Pleiades Publishing
Russian Journal of Organic Chemistry
,  том 49 ,  издание 2 ,  страницы 276-282

Quantum-chemical study of mechanisms of reaction between 1,3,5-trimethyl-1H-pyrazole-4-carbaldehyde with 2-mercaptoethanol

Тип публикации: Journal Article
Дата публикации: 2013-02-01
Pleiades Publishing
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SJR: 0.19
CiteScore: 1.3
Impact factor: 0.9
ISSN: 10704280, 16083393
Organic Chemistry
Краткое описание
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.
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Shagun V. et al. Quantum-chemical study of mechanisms of reaction between 1,3,5-trimethyl-1H-pyrazole-4-carbaldehyde with 2-mercaptoethanol // Russian Journal of Organic Chemistry. 2013. Vol. 49. No. 2. pp. 276-282.
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Shagun V., Shatrova A. A., Papernaya L. K., Levkovskaya G. G. Quantum-chemical study of mechanisms of reaction between 1,3,5-trimethyl-1H-pyrazole-4-carbaldehyde with 2-mercaptoethanol // Russian Journal of Organic Chemistry. 2013. Vol. 49. No. 2. pp. 276-282.
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TY - JOUR
DO - 10.1134/s1070428013020164
UR - https://doi.org/10.1134/s1070428013020164
TI - Quantum-chemical study of mechanisms of reaction between 1,3,5-trimethyl-1H-pyrazole-4-carbaldehyde with 2-mercaptoethanol
T2 - Russian Journal of Organic Chemistry
AU - Shagun, V.A
AU - Shatrova, A A
AU - Papernaya, L K
AU - Levkovskaya, G G
PY - 2013
DA - 2013/02/01
PB - Pleiades Publishing
SP - 276-282
IS - 2
VL - 49
SN - 1070-4280
SN - 1608-3393
ER -
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@article{2013_Shagun,
author = {V.A Shagun and A A Shatrova and L K Papernaya and G G Levkovskaya},
title = {Quantum-chemical study of mechanisms of reaction between 1,3,5-trimethyl-1H-pyrazole-4-carbaldehyde with 2-mercaptoethanol},
journal = {Russian Journal of Organic Chemistry},
year = {2013},
volume = {49},
publisher = {Pleiades Publishing},
month = {feb},
url = {https://doi.org/10.1134/s1070428013020164},
number = {2},
pages = {276--282},
doi = {10.1134/s1070428013020164}
}
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Shagun, V.A, et al. “Quantum-chemical study of mechanisms of reaction between 1,3,5-trimethyl-1H-pyrazole-4-carbaldehyde with 2-mercaptoethanol.” Russian Journal of Organic Chemistry, vol. 49, no. 2, Feb. 2013, pp. 276-282. https://doi.org/10.1134/s1070428013020164.