An ab initio study on protonation of some substituted thiazole derivatives

S. Yarligan, C. Ogretir, I. Csizmadia, E. Acikkalp, H. Berber, T. Arslan

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

The preferred tautomeric forms of some 2-oxothiazole derivatives were predicted using acidity constants calculated by experimental and ab initio methods. Thiazole derivatives were subject to geometry optimization at two levels of theory: HF/3-21G and B3LYP/6-31G(d). It was observed that oxo forms were favored. An excellent correlation between experimental and ab initio acidity constant values for non-tautomeric molecules was obtained.

Original languageEnglish
Pages (from-to)199-203
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Volume715
Issue number1-3
DOIs
Publication statusPublished - Feb 28 2005

Fingerprint

Thiazoles
Protonation
Acidity
acidity
Derivatives
Molecules
optimization
Geometry
geometry
molecules

Keywords

  • Ab initio calculation
  • Aza-protonation
  • Oxo-protonation
  • Proto-tautomerism
  • Ring-chain tautomerism
  • Substituent constants

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

An ab initio study on protonation of some substituted thiazole derivatives. / Yarligan, S.; Ogretir, C.; Csizmadia, I.; Acikkalp, E.; Berber, H.; Arslan, T.

In: Journal of Molecular Structure: THEOCHEM, Vol. 715, No. 1-3, 28.02.2005, p. 199-203.

Research output: Contribution to journalArticle

Yarligan, S. ; Ogretir, C. ; Csizmadia, I. ; Acikkalp, E. ; Berber, H. ; Arslan, T. / An ab initio study on protonation of some substituted thiazole derivatives. In: Journal of Molecular Structure: THEOCHEM. 2005 ; Vol. 715, No. 1-3. pp. 199-203.
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