Email this article 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
- Authors: Belen’kii L.I.1, Nesterov I.D.1, Chuvylkin N.D.1
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Affiliations:
- N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
- Issue: Vol 67, No 11 (2018)
- Pages: 1971-1977
- Section: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/243153
- DOI: https://doi.org/10.1007/s11172-018-2316-z
- ID: 243153
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Abstract
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.
About the authors
L. I. Belen’kii
N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Author for correspondence.
Email: libel31@mail.ru
Russian Federation, 47 Leninsky prosp., Moscow, 119991
I. D. Nesterov
N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Email: libel31@mail.ru
Russian Federation, 47 Leninsky prosp., Moscow, 119991
N. D. Chuvylkin
N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Email: libel31@mail.ru
Russian Federation, 47 Leninsky prosp., Moscow, 119991
