Investigation of the properties of some furylpyridine and thienylpyridine derivatives in the gas and aqueous phases using semiempirical methods

ÜNAL CİVCİR P., Ogretir C.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.507, ss.39-51, 2000 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 507
  • Basım Tarihi: 2000
  • Doi Numarası: 10.1016/s0166-1280(99)00355-3
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.39-51
  • Anahtar Kelimeler: thienylpyridines, furylpyridincs, heats of formation, acidity, basicity, proton affinity, dipole moments, semiempirical calculations, thermodynamics, PARAMETERS, AM1
  • Ankara Üniversitesi Adresli: Evet

Özet

The gas and aqueous phase geometries, hats of formation, entropies, dipole moments, proton affinities and methyl cation affinities of some furylpyridines and thienylpyridines have been studied to predict their basicity and pK(a) values, using semiempirical AM1, PM3 and MNDO quantum-chemical calculations at SCF level in gas and aqueous phases, with full geometry optimisation. (C) 2000 Elsevier Science B.V. All rights reserved.