Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (11): 2000-2006.doi: 10.3866/PKU.WHXB20081111

• ARTICLE • Previous Articles     Next Articles

Blue- and Red-Shifted Hydrogen Bonds between HNO and (HF)1≤n≤3

NI Jie; LI An-Yong; YAN Xiu-Hua   

  1. School of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, P. R. China
  • Received:2008-05-15 Revised:2008-07-11 Published:2008-11-10
  • Contact: LI An-Yong E-mail:aylifnsy@swu.edu.cn

Abstract: Quantum chemistry ab initio methods were applied to study the blue-and red-shifted H-bonds between HNO and (HF)1≤n≤shifts were caused by repolarization, rehybridization, and intramolecular hyperconjugation. All of the X…H—F (X=O, N, F) are red-shifted, and intermolecular hyperconjugation led to the red shifts. In these chains of H-bonds, the variations of intermolecular hyperconjugations, electron densities at the bond critical points (BCPs), and strengths and frequency shifts of the H-bonds were correlated with each other by definite rules.

Key words: Blue-shifted hydrogen bond, Electron density topology analysis, Intermolecular and intramolecular hyperconjugation, Rehybridization

MSC2000: 

  • O641