Theoretıcal Studıes On Acıd- Base Behavıour Of Some Alkyl Substıtuted Pyrıdıne Derıvatıves

Authors : Devrim ÖZÖĞÜT, Nevzat KALAFATÇIOĞLU

Pages : 145-166

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Publication Date : 2011-12-30

Article Type : Research Paper

Abstract :The geometries, heat of formations (ǻHf), entropies (ǻS),  proton affinities (PA), atomic charges (q), nucleophilicities (n), substituted constants (ı) and local electrophilic sensitivities (s), were calculated for some alkylated pyridine derivatives after full geometry optimization using AM1, PM3 and PM5  methods in both aqueous and gas phases for studied molecules. The calculated acidity constants, pKa values, were evaluated by means of searching the possible correlation between experimentally obtained results and the computed data. 
Keywords : Pyridine derivatives, acidity, basicity, substituted pyridines, quantum chemical calculations