On the stability of uracil-glycine hydrogen-bonded complexes. A computational study

被引：0
作者：
Dabkowska, I
Gutowski, M
Rak, J
机构：
[1] Univ Gdansk, Dept Chem, PL-80952 Gdansk, Poland
[2] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA
来源：
POLISH JOURNAL OF CHEMISTRY | 2002年 / 76卷 / 09期
关键词：
uracil-glycine complexes; hydrogen bond; PM3 and DFT calculations;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The topological space of the glycine-uracil complex has been scanned at the semi-empirical PM3 level of theory and the lowest energy complexes have been characterized at the B3LYP/6-31++G** level. These complexes are characterized by two hydrogen bonds, in which the carboxylic group of glycine interacts with proton donor and acceptor sites of uracil. The stabilization energy for three complexes, with the NH...O and O...HO hydrogen bonds each, spans a narrow range of 15.6-12.3 kcal/mol. The fourth complex with one strong O...HO and one weak CH...O hydrogen bond is bound by 10.2 kcal/mol.
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页码：1243 / 1247
页数：5
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