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Title

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

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Abstract

 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(D,P) 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. ...

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