Quantum chemical studies on some 1,2,4-triarylsubstituted imidazoles
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.577, no.2-3, pp.197-204, 2002 (SCI-Expanded, Scopus)
- 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.