Quantum chemical studies of azoles 13. Specific solvation effect on the calculated energetic parameters of the electrophilic substitution mechanism in thiazole via elimination–addition schemes

Energetic characteristics of electrophilic substitution reactions (hydroxonium ion as a model electrophile) in thiazole via the elimination–addition schemes in a wide range of pH of the medium were revealed on the basis of the results of analysis of quantum chemical calculations performed using the...

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Bibliographic Details
Published in:Russian chemical bulletin 2018-11, Vol.67 (11), p.1971-1977
Main Authors: Belen’kii, L. I., Nesterov, I. D., Chuvylkin, N. D.
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Full Articles
Heterocyclic compounds
Inorganic Chemistry
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
Organic Chemistry
PH VALUE
Quantum chemistry
QUANTUM MECHANICS
SOLVATION
Substitution reactions
THIAZOLES
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Summary:Energetic characteristics of electrophilic substitution reactions (hydroxonium ion as a model electrophile) in thiazole via the elimination–addition schemes in a wide range of pH of the medium were revealed on the basis of the results of analysis of quantum chemical calculations performed using the DFT/B3LYP/6-31G(d) and DFT/B3LYP/6-31 ++ G(d,p) methods taking into account specific solvation effects.
ISSN:1066-5285
1573-9171
DOI:10.1007/s11172-018-2316-z