A new method for quick predicting the strength of intermolecular hydrogen bonds
- First Online:
- 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
- 247 Downloads
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.