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

页码：153 / 160

页数：8

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