19th Iranian Physical Chemistry Conference , 2016-09-13

Title : ( THEORETICAL STUDY ON THE MOLECULAR TAUTOMERISM OF THE 5-HYDROXY-2-HYDROXY METHYL PYRIDINE-4(1H)-ONE )

Authors: Mohammad Izadyar , Sadegh Kaviani ,

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5-hydroxy-2-hydroxy methyl pyridine- 4(1H)-one is one of the Hydroxypyridin-4(1H)-one derivatives which are known in coordination as efficient metal ions chelators. In this work, relative stabilities of 5-hydroxy-2-hydroxy methyl pyridine- 4(1H)-one tautomers were investigated using two quantum chemical methods: density functional theory and Hartree-Fock in combination with 6- 311++G basis set. The calculations show that the structure under investigation exists as a mixture of two tautomers with comparable energies. The result indicated that the keto form is more stable than the enol form in all computational methods.

Keywords

, Metal ions, Chelator, Tautomer,
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@inproceedings{paperid:1058703,
author = {Izadyar, Mohammad and Kaviani, Sadegh},
title = {THEORETICAL STUDY ON THE MOLECULAR TAUTOMERISM OF THE 5-HYDROXY-2-HYDROXY METHYL PYRIDINE-4(1H)-ONE},
booktitle = {19th Iranian Physical Chemistry Conference},
year = {2016},
location = {Rasht, IRAN},
keywords = {Metal ions; Chelator; Tautomer; Pyridine},
}

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%0 Conference Proceedings
%T THEORETICAL STUDY ON THE MOLECULAR TAUTOMERISM OF THE 5-HYDROXY-2-HYDROXY METHYL PYRIDINE-4(1H)-ONE
%A Izadyar, Mohammad
%A Kaviani, Sadegh
%J 19th Iranian Physical Chemistry Conference
%D 2016

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