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

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

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.715, sa.1-3, ss.199-203, 2005 (SCI-Expanded, Scopus)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 715 Sayı: 1-3
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
Anahtar Kelimeler: proto-tautomerism, ring-chain tautomerism, ab initio calculation, substituent constants, oxo-protonation, aza-protonation
Anadolu 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.