A theoretical study on protonation of some halogen substituted pyridine derivatives.
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.
Ogretir
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Chemistry Department, Faculty of Arts and Sciences, Eskisehir Osmangazi University, 26040 Eskisehir, Turkey. cogretir@ogu.edu.tr
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Oztürk
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D006219:Halogens / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D011522:Protons; D011725:Pyridines / Q000737:chemistry*
D006219:Halogens; D011522:Protons; D011725:Pyridines; C023666:pyridine