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
Journal Article
·
· Russian Chemical Bulletin
- Russian Academy of Sciences, N. D. Zelinsky Institute of Organic Chemistry (Russian Federation)
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{sup ++}G(d,p) methods taking into account specific solvation effects.
- OSTI ID:
- 22943403
- Journal Information:
- Russian Chemical Bulletin, Journal Name: Russian Chemical Bulletin Journal Issue: 11 Vol. 67; ISSN RCBUEY; ISSN 1066-5285
- Country of Publication:
- United States
- Language:
- English
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