A theoretical study on protonation of some halogen substituted pyridine derivatives
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, cilt.26, sa.4, ss.740-747, 2007 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 26 Sayı: 4
- Basım Tarihi: 2007
- Doi Numarası: 10.1016/j.jmgm.2007.04.013
- Dergi Adı: JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.740-747
- Eskişehir Osmangazi Üniversitesi Adresli: Evet
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.