شماره ركورد كنفرانس :
3834
عنوان مقاله :
THEORETICAL STUDY ON THE MOLECULAR TAUTOMERISM OF THE 5-HYDROXY-2-HYDROXY METHYL PYRIDINE-4(1H)-ONE
پديدآورندگان :
izadyar Mohammad Department of chemistry, Faculty of sciences, Ferdowsi University of Mashhad, Mashhad, Iran , Kaviani Sadegh sadegh_kaviani2000@yahoo.com Department of chemistry, Faculty of sciences, Ferdowsi University of Mashhad, Mashhad, Iran;
كليدواژه :
Molecular tautomerism , Hartree , Fock , Density functional theory Hydroxypyridin , 4(1H) , one derivatives
عنوان كنفرانس :
نوزدهمين سمينار شيمي فيزيك ايران
چكيده فارسي :
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.
