PROTON TUNNELING IN PYRIDINE-PYRIDININIUM AND ITS 2-AMINO AND 2-AMINO-4-METHYL DERIVATIVES COMPLEXES

Pyridine and its derivatives have attracted a lot of attention owing to their applicationsin many areas of chemistry. In particular, they have been used very frequently as protonacceptors in studies involving hydrogen-bonded complexes [1-4]. Several substitutedpyridine-pyridinium complexes have been studied both experimentally and theoretically [2-4]. In this study, proton tunneling in 2-amino-pyridine-2-amino-pyridinium (2APyHPy) andits para methyl derivative (2A4MPyHPy) have been chosen and the results of calculations arecompared with those of parent complex, pyridine-pyridinium. The goal of the present work iscalculation of proton transfer potential function and proton tunneling frequency in the titledmolecules and comparing the results with those in pyridine-pyridinium system to understandthe substitution effects.