A new method for quick predicting the strength of intermolecular hydrogen bonds

被引：9
|
作者：
Sun ChangLiang [1 ]
Zhang Yan [1 ]
Jiang XiaoNan [1 ]
Wang ChangSheng [1 ]
Yang ZhongZhi [1 ]
机构：
[1] Liaoning Normal Univ, Dept Chem, Dalian 116029, Peoples R China
来源：
SCIENCE IN CHINA SERIES B-CHEMISTRY | 2009年 / 52卷 / 02期
基金：
中国国家自然科学基金;
关键词：
intermolecular hydrogen bonds; hydrogen-bonded dimer; hydrogen-bonding potential energy curves; CONFORMATION STABILITY; ENERGIES; DFT;
D O I：
10.1007/s11426-009-0017-z
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A new method is proposed to quick predict the strength of intermolecular hydrogen bonds. The method is employed to produce the hydrogen-bonding potential energy curves of twenty-nine hydrogen-bonded dimers. The calculation results show that the hydrogen-bonding potential energy curves obtained from this method are in good agreement with those obtained from MP2/6-31+G** calculations by including the BSSE correction, which demonstrate that the method proposed in this work can be used to calculate the hydrogen-bonding interactions in peptides.
引用
收藏
页码：153 / 160
页数：8
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