ChemInform Abstract: Tautomerism of Uracil: The Final Chapter? Fourth-Order Electron Correlation Contributions to the Relative Energies of Tautomers

Abstract

Four of the most important tautomers of uracil were studied by the ab initio LCAO-MO method at the MP2/6-31G ** /HF/6-31G ** approximation. All calculated structures are minima at the HF/3-21G and HF/6-31G ** potential energy surfaces with the dioxo tautomer 1 being the global minimum. Also in a polar environment 1 is predicted to be a predominant form