QUANTUM-CHEMICAL INVESTIGATION OF KETO-ENOL-ENETHIOL TAUTOMERISM IN 3-OXO-3-R~1-N-R~2-PROPANETHIOAMIDES

摘要

The keto-enol-enethiol tautomerism in 3-oxo-3-R~1-N-R~2-propanethioamides under vacuum and in acetone was studied in terms of density functional theory.It was established that the equilibrium depends on the structure of the 3-oxo-3-R~1-N-R~2-propanethioamides and on the nature of the solvent,but the most stable form is as a rule the keto form stabilized by an intramolecular hydrogen bond.