A theoretical study on protonation of some halogen substituted pyridine derivatives


Oegretir C., TAY N. F. , Oeztuerk I. I.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING, cilt.26, sa.4, ss.740-747, 2007 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 26 Konu: 4
  • Basım Tarihi: 2007
  • Doi Numarası: 10.1016/j.jmgm.2007.04.013
  • Dergi Adı: JOURNAL OF MOLECULAR GRAPHICS & MODELLING
  • Sayfa Sayıları: ss.740-747

Özet

The geometries of 12 multi-halogenated pyridine derivatives were optimized using theoretical methods. The Hartree-Fock (HF) method with the 6-31G(d) and B3LYP method with 6-31G(d) basis sets were found to be adequate in calculation of absolute acidity constants, pK(a) values. A perfect correlation between the computed and experimentally obtained acidity constants, pK(a) values, was observed. (c) 2007 Elsevier Inc. All rights reserved.