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

Authors

  • ChangLiang Sun
    • Department of ChemistryLiaoning Normal University
  • Yan Zhang
    • Department of ChemistryLiaoning Normal University
  • XiaoNan Jiang
    • Department of ChemistryLiaoning Normal University
    • Department of ChemistryLiaoning Normal University
  • ZhongZhi Yang
    • Department of ChemistryLiaoning Normal University
Article

DOI: 10.1007/s11426-009-0017-z

Cite this article as:
Sun, C., Zhang, Y., Jiang, X. et al. Sci. China Ser. B-Chem. (2009) 52: 153. doi:10.1007/s11426-009-0017-z

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 bondshydrogen-bonded dimerhydrogen-bonding potential energy curves

Copyright information

© Science in China Press and Springer-Verlag GmbH 2009