| Literature DB >> 17540591 |
C Ogretir1, N F Tay, I I Oztürk.
Abstract
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.Entities:
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Year: 2007 PMID： 17540591 DOI： 10.1016/j.jmgm.2007.04.013
Source DB: PubMed Journal: J Mol Graph Model ISSN： 1093-3263 Impact factor: 2.518