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

作者：Sun ChangLiang; Zhang Yan; Jiang XiaoNan; Wang ChangSheng^*; Yang ZhongZhi

来源：Science in China Series B-Chemistry, 2009, 52(2): 153-160.

DOI：10.1007/s11426-009-0017-z

• intermolecular hydrogen bonds
• hydrogen-bonded dimer
• hydrogen-bonding potential energy curves

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.

• 出版日期2009-2
• 单位辽宁师范大学