Title : ( PROTON TUNNELING IN PYRIDINE-PYRIDININIUM AND ITS 2-AMINO AND 2-AMINO-4-METHYL DERIVATIVES COMPLEXES )
Authors: be be amineh omidvar , Mohamad Vakili , Sayyed Faramarz Tayyari ,
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Abstract
Pyridine and its derivatives have attracted a lot of attention owing to their applications in many areas of chemistry. In particular, they have been used very frequently as proton acceptors in studies involving hydrogen-bonded complexes [1-4]. Several substituted pyridine-pyridinium complexes have been studied both experimentally and theoretically [2-4]. In this study, proton tunneling in 2-amino-pyridine-2-amino-pyridinium (2APyHPy) and its para methyl derivative (2A4MPyHPy) have been chosen and the results of calculations are compared with those of parent complex, pyridine-pyridinium. The goal of the present work is calculation of proton transfer potential function and proton tunneling frequency in the titled molecules and comparing the results with those in pyridine-pyridinium system to understand the substitution effects.
Keywords
, PROTON TUNNELING, DFT, PYRIDINE-PYRIDININIUM,
@inproceedings{paperid:1055459,
author = {Omidvar, Be Be Amineh and Vakili, Mohamad and Tayyari, Sayyed Faramarz},
title = {PROTON TUNNELING IN PYRIDINE-PYRIDININIUM AND ITS 2-AMINO AND 2-AMINO-4-METHYL DERIVATIVES COMPLEXES},
booktitle = {18th Iranian Physical Chemistry Conference},
year = {2016},
location = {کیش, IRAN},
keywords = {PROTON TUNNELING; DFT; PYRIDINE-PYRIDININIUM;},
}
%0 Conference Proceedings
%T PROTON TUNNELING IN PYRIDINE-PYRIDININIUM AND ITS 2-AMINO AND 2-AMINO-4-METHYL DERIVATIVES COMPLEXES
%A Omidvar, Be Be Amineh
%A Vakili, Mohamad
%A Tayyari, Sayyed Faramarz
%J 18th Iranian Physical Chemistry Conference
%D 2016
