Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (9): 1865.

• Articles • Previous Articles     Next Articles

Theoretical Studies on Bifurcated Blue-shifted Dihydrogen Bonds of NH3BH3

XU Li-Fang, LI An-Yong*, LUO Hong-Juan, JI Hong-Bo   

  1. School of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, China
  • Received:2008-05-26 Online:2009-09-10 Published:2009-09-10
  • Contact: LI An-Yong. E-mail: aylifnsy@swu.edu.cn
  • Supported by:

    国家自然科学基金(批准号: 20873103)资助.

Abstract:

The bifurcated dihydrogen bonds B—H2…H—X(X=C, N) of NH3BH3 with CHF3, H2CO, HCOOH, HCOCl and HNO were theoretically studied. The results show that the dihydrogen H-bond leads to a red shift of the B—H bond and a blue shift of the X—H bond. The blue shift of the X—H bond is caused by the decrease of the intramolecular hyperconjugation, positive repolarization and positive rehybridization of the X—H bond, and the bent configuration of the bifurcated dihydrogen bond; The red shift of the B—H bond is caused mainly by negative replorization and negative rehybridization of the B—H bond.

Key words: B—H2…H—X; Bifurcated dihydrogen bond; Blue shift; Negative repolarization and negative rehybridization

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