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[1]

机构：[1] Libraries, East China University of Science and Technology, Shanghai, 200237, 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：EI(收录号：20081211158891)

语种：英文

外文关键词：Carrier concentration - Chemical shift - Chemical stability - Hydrogen bonds - Monomers - Vibrational spectra

摘要：The complexes of XH2NH2HNO(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 BH2NH2HNO > AlH2NH 2HNO > GaH2NH2HNO. On the basis of the vibrational frequencies calculations, there are red-shifts for v(X1-H) and blue-shifts for v(N - H) in the complexes on dihydrogen bonding formations (X1 - HH - N). On hydrogen bonding formations (N - HO), 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 v(X1 - H) and v(N - H) stretching vibrational shifts by hyperconjugation, electron density redistribution, and rehybridization. ? 2008 Wiley Periodicals, Inc.