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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Veröffentlicht in:	Russian chemical bulletin 2018-11, Vol.67 (11), p.1971-1977
Hauptverfasser:	Belen’kii, L. I., Nesterov, I. D., Chuvylkin, N. D.
Format:	Artikel
Sprache:	eng
Schlagworte:	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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Zusammenfassung:	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