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Russian Chemical Bulletin

, Volume 67, Issue 11, pp 1971–1977 | Cite as

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

  • L. I. Belen’kiiEmail author
  • I. D. Nesterov
  • N. D. Chuvylkin
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  • 12 Downloads

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.

Key words

azoles electrophilic substitution thiazole quantum chemical calculations DFT/B3LYP/6-31G(d) and DFT/B3LYP/6-31++G(d,p) methods 

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  • L. I. Belen’kii
    • 1
    Email author
  • I. D. Nesterov
    • 1
  • N. D. Chuvylkin
    • 1
  1. 1.N. D. Zelinsky Institute of Organic ChemistryRussian Academy of SciencesMoscowRussian Federation

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