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

• 来源期刊: 中国科学B辑（英文版）
• 年，卷（期）: 2009,（2）
• 页码范围: 153-160
• 页数: 8页
• 语种: 英文
• DOI: 10.1007/s11426-009-0017-z

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 hydro-gen-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.