X-ray crystallographic and theoretical study of 4-cyclohexyl-5-(2-furyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

KARAYEL A., Oezbey S., CAPAN G.

JOURNAL OF MOLECULAR STRUCTURE, cilt.841, ss.118-124, 2007 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 841
  • Basım Tarihi: 2007
  • Doi Numarası: 10.1016/j.molstruc.2006.11.072
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.118-124
  • Hacettepe Üniversitesi Adresli: Evet

Özet

In order to investiaate the molecular geometry, structural analysis of the title compound (4a) was carried out by single crystal X-ray diffraction. Tautomeric properties and conformations were investigated by semi-empirical (AM1) and ab initio quantum mechanical (RHF/6-31G) calculations. The compound prefers thione tautomer in the solid state. On the other hand, semiempirical calculations show that in the gas phase the thiol tautomer is energetically favored in most cases. (C) 2006 Elsevier B.V. All rights reserved.