Quantum chemical studies on some 1,2,4-triarylsubstituted imidazoles

Ogretir C., Berber H.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.577, no.2-3, pp.197-204, 2002 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 577 Issue: 2-3
  • Publication Date: 2002
  • Doi Number: 10.1016/s0166-1280(01)00666-2
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.197-204
  • Keywords: imidazole, 1,2,4-triaryl imidazole, quantum chemical studies, aqueous phase
  • Anadolu University Affiliated: No

Abstract

The geometries, proton affinities and thermodynamic properties of some 1,2,4-triarylsubstituted imidazole derivatives were calculated with full geometry optimization using AM1 and PM3 methods in aqueous phase. A possible correlation between experimentally obtained results and the computed data was searched. (C) 2002 Elsevier Science B.V. All rights reserved.