Quantum chemical studies on protonation of some substituted thiazole derivatives

Gueray T., Acikkalp E., Ogretir C., Yarligan S.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING, cilt.26, sa.1, ss.154-165, 2007 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 26 Sayı: 1
  • Basım Tarihi: 2007
  • Doi Numarası: 10.1016/j.jmgm.2006.11.001
  • Dergi Adı: JOURNAL OF MOLECULAR GRAPHICS & MODELLING
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.154-165
  • Eskişehir Osmangazi Üniversitesi Adresli: Evet

Özet

The acidity constants, pK(a) values for protonation of some substituted thiazole derivatives were calculated by using AM I and PM3 basis sets of semi-empirical methods and B3LYP/6-31G(d) basis sets of density functional theory (DFT) calculated physical and thermodynamic parameters. Correlation search among the experimental and calculated acidity constants, pK(a) values, revealed that the best correlation exist between the experimental and ab initio calculated pK, values with a regression of R-2 = 0.98. (C) 2006 Elsevier Inc. All rights reserved.