文献类型：期刊文献

英文题名：Hydrogen bonding characterization of XH₂NH₂???HNO(X = B, Al, Ga) complexes:: A theoretical investigation

作者：Liu, Ying

机构：[1]E China Univ Sci & Technol, Shanghai 200237, Peoples R China

年份：2008

卷号：108

期号：6

起止页码：1123

外文期刊名：INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000254185900013)】；

语种：英文

外文关键词：dihydrogen bonds; blue-shifts; hyperconjugation; electron density redistribution; rehybridization

摘要：The complexes of XH2NH2 center dot center dot center dot HNO(X = B, Al, Ga) are characterized as head to tail with hydrogen bonding interactions. The structural characteristics can be confirmed by atoms in molecules (AIM) analysis, which also provide comparisons of hydrogen bonds strengths. The calculated interaction energies at G2MP2 level show that stability of complexes decrease as BH2NH2 center dot center dot center dot HNO > AlH2NH2 center dot center dot center dot HNO > GaH2NH2 center dot center dot center dot HNO. On the basis of the vibrational frequencies calculations, there are red-shifts for nu(X1-H) and blue-shifts for nu(N-H) in the complexes on dihydrogen bonding formations (X1-H center dot center dot center dot H-N). On hydrogen bonding formations (N-H center dot center dot center dot O), there are red-shifts for v(N-H) compared to the monomers. Natural bond orbital (NBO) analysis is used to discuss the reasons for the mu(X1-H) and nu(N-H) stretching vibrational shifts by hyperconjugation, electron density redistribution, and rehybridization. (C) 2008 Wiley Periodicals, Inc.