Quantum-chemical investigation of keto-enol-enethiol tautomerism in 3-oxo-3-R1-N-R2-propanethioamides

被引：0
作者：
Il'Chenko N.N. [1 ]
Britsun V.N. [2 ]
Lozinskii M.O. [2 ]
机构：
[1] Institute of Cellular Biology and Genetic Engineering, National Academy of Sciences of Ukraine, 03143 Kyiv
[2] Institute of Organic Chemistry, National Academy of Sciences of Ukraine, 02094 Kyiv
来源：
Theoretical and Experimental Chemistry | 2005年 / 41卷 / 5期
关键词：
3-oxo-3-R[!sup]1[!/sup]-N-R[!sup]2[!/sup]-propanethioamides; Density functional theory; Keto-enol-enethiol tautomerism; Quantum-chemical calculations;
D O I：
10.1007/s11237-005-0053-5
中图分类号：
学科分类号：
摘要：
The keto-enol-enethiol tautomerism in 3-oxo-3-R1-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-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. © 2005 Springer Science+Business Media, Inc.
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页码：284 / 289
页数：5
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