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

Ogretir C., Berber H.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.577, sa.2-3, ss.197-204, 2002 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 577 Sayı: 2-3
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1016/s0166-1280(01)00666-2
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.197-204
  • Anahtar Kelimeler: imidazole, 1,2,4-triaryl imidazole, quantum chemical studies, aqueous phase
  • Anadolu Üniversitesi Adresli: Hayır

Özet

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.