An ab initio study on protonation of some substituted thiazole derivatives

Yarligan, S; Ogretir, C; Csizmadia, IG; Acikkalp, E; Berber, H; Arslan, T

doi:10.1016/j.theochem.2004.10.044

An ab initio study on protonation of some substituted thiazole derivatives

Atıf İçin Kopyala

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

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.715, ss.199-203, 2005 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 715
Basım Tarihi: 2005
Doi Numarası: 10.1016/j.theochem.2004.10.044
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.199-203
Eskişehir Osmangazi Üniversitesi Adresli: Hayır

Özet

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. (c) 2004 Elsevier B.V. All rights reserved.