Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9591373 | Journal of Molecular Structure: THEOCHEM | 2005 | 5 Pages |
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.
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Authors
S. Yarlıgan, C. Ogretir, I.G. Csizmadia, E. Acıkkalp, H. Berber, T. Arslan,