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