Article

Science in China Series B: Chemistry

, Volume 52, Issue 2, pp 153-160

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

  • ChangLiang SunAffiliated withDepartment of Chemistry, Liaoning Normal University
  • , Yan ZhangAffiliated withDepartment of Chemistry, Liaoning Normal University
  • , XiaoNan JiangAffiliated withDepartment of Chemistry, Liaoning Normal University
  • , ChangSheng WangAffiliated withDepartment of Chemistry, Liaoning Normal University Email author 
  • , ZhongZhi YangAffiliated withDepartment of Chemistry, Liaoning Normal University

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Abstract

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.

Keywords

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