Theoretical Study on Hydrogen Interaction between 5-Fluorouracil and Glycine

被引：2
|
作者：
和芹 [1 ]
霍爱新 [1 ]
孟祥军 [1 ]
杨静 [1 ]
机构：
[1] Department of Chemistry,Tangshan Normal College
来源：
结构化学 | 2010年 / 29卷 / 05期
关键词：
B3LYP; hydrogen bond; 5-fluorouracil; glycine; electronic density topology analysis;
D O I：
10.14102/j.cnki.0254-5861.2010.05.016
中图分类号：
O621.2 [有机化合物性质];
学科分类号：
摘要：
The geometries,electronic structure,IR spectrum and other properties of hydrogen interaction between 5-fluorouracil and glycine were studied at the B3LYP/6-31+G* level.Single point energy calculations were executed at the B3LYP/6-311++G** and B3LYP/aug-cc-pvdz levels,and natural bond orbital (NBO) analysis was carried out at the B3LYP/6-31+G* level.Finally,the hydrogen bonds were discussed via AIM electronic density topology analysis.
引用
收藏
页码：738 / 746
页数：9
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