Quantum-chemical calculations of the relative stability of the keto-enol tautomers of 5-chlorouracyl

被引：0
|
作者：
T. I. Lukmanov
G. S. Abdrakhimova
E. M. Khamitov
S. P. Ivanov
机构：
[1] Bashkir State University,Institute of Organic Chemistry, Ufa Science Center
[2] Russian Academy of Sciences,undefined
来源：
Russian Journal of Physical Chemistry A | 2012年 / 86卷
关键词：
5-chlorouracyl; tautomerism; quantum-chemical calculations;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Relative energies (by MP4(SQTQ)/def2-TZVPP) for 13 tautomeric conformers of 5-chlorouracyl in the gas phase and in solution with consideration of nonspecific solvation in water are calculated. The geometrical parameters of the calculated conformers are analyzed. A stability series of tautomers with respect to the diketo form is obtained. It is shown that nonspecific solvation leads to changes in the stability series.
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页码：1104 / 1108
页数：4
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