| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 443644 | Journal of Molecular Graphics and Modelling | 2007 | 8 Pages |
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, pKa values. A perfect correlation between the computed and experimentally obtained acidity constants, pKa values, was observed.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
C. Ögretir, N.F. Tay, İ.İ. Öztürk,