A. Güven, C. Öǧretir
Aug 4, 1998
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Influential Citations
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Journal
Journal of Molecular Structure-theochem
Abstract
Abstract Potentially tautomeric 1,2,3,4-tetrahydro-5,7-dimethyl-6 H -pyrrolo[3,4-d]pyridazine-1,4-diones and their fixed tautomeric forms have been studied in order to predict their tautomeric equilibrium constants and pK a values using semi-empirical AM1 quantum-chemical calculations at the SCF level in the gas phase and in aqueous solution. Hydroxy-oxo forms were found to be more stable than dioxo and dihydroxy forms. The results obtained from the tautomeric equilibria and basicity calculations are in good agreement with experimental data.