Theoretical Study on Dihydrogen Bonds of NH3BH3 with Several Small Molecules  

作　　者：An-yong Li Li-fang Xu Zhou Ling 

机构地区：[1]School of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, China

出　　处：《Chinese Journal of Chemical Physics》2009年第1期57-62,共6页化学物理学报（英文）

基　　金：ACKNOWLEDGMENT This work was supported Science Foundation of China by the National Natural （No.20873103）.

摘　　要：The dihydrogen bonds B-H...H-X （X= the complexes of NH3BH3 with HF, HCl, F, Cl, Br, C, O, N） in the dimer （NH3BH3）2 and HBr, H2CO, H20, and CH3OH were theoretically studied. The results show that formation of the dihydrogen bond leads to elongation and stretch frequency red shift of the BH and XH bonds, except that in the H2CO system, the CH bond blue shifts. For （NH3BH3）2 and the complexes of the halogenides, red shifts of the XH bonds are caused by the intermolecular hyperconjugation σ（BH）→σ^＊ （XH）. For the system of H2CO, a blue shift of the CH bond is caused by a decrease of the intramolecular hyperconjugation n（O→σ^＊ （CH）. In the other two systems, the red shift of OH bond is a secondary effect of the stronger traditional red-shifted H-bonds N-H... O. In all these systems, red shifts of the BH bonds are caused by two factors： negative repolarization and negative rehybridization of the BH bond, and decrease of occupancy on σ（BH） caused by the intermolecular hyperconjugation σ（BH）→σ^＊ （XH）.

关 键 词：B-H...H-X dihydrogen bond Red and blue shift Negative repolarization and negative rehybridization 

分 类 号：TQ323.8[化学工程—合成树脂塑料工业] O621.13[理学—有机化学]