Quantum-Chemical Investigation of Keto-enol-enethiol Tautomerism in 3-oxo-3-R1-N-R2-propanethioamides |
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| Authors: | N. N. Il'chenko V. N. Britsun M. O. Lozinskii |
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| Affiliation: | (1) Institute of Cellular Biology and Genetic Engineering, National Academy of Sciences of Ukraine, Vul. Akademika Zabolotnogo 148, 03143 Kyiv, Ukraine;(2) Institute of Organic Chemistry, National Academy of Sciences of Ukraine, Vul. Murmans'ka 5, 02094 Kyiv, Ukraine |
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| Abstract: | The keto-enol-enethiol tautomerism in 3-oxo-3-R1-N-R2-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-R1-N-R2-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. __________ Translated from Teoreticheskaya i Eksperimental'naya Khimiya, Vol. 41, No. 5, pp. 272–277, September–October, 2005. |
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| Keywords: | 3-oxo-3-R1-N-R2-propanethioamides keto-enol-enethiol tautomerism quantum-chemical calculations density functional theory |
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