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Hydrogen bonding characterization of XH 2 NH 2 ···HNO(X = B, Al, Ga) complexes: A theoretical investigation
Author(s) -
Liu Ying
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21587
Subject(s) - natural bond orbital , chemistry , hyperconjugation , hydrogen bond , crystallography , molecule , hydrogen , redistribution (election) , monomer , computational chemistry , density functional theory , organic chemistry , polymer , politics , political science , law
The complexes of XH 2 NH 2 ···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 BH 2 NH 2 ···HNO > AlH 2 NH 2 ···HNO > GaH 2 NH 2 ···HNO. On the basis of the vibrational frequencies calculations, there are red‐shifts for ν(X1H) and blue‐shifts for ν(NH) in the complexes on dihydrogen bonding formations (X1H···HN). On hydrogen bonding formations (NH···O), there are red‐shifts for ν(NH) compared to the monomers. Natural bond orbital (NBO) analysis is used to discuss the reasons for the ν(X1H) and ν(NH) stretching vibrational shifts by hyperconjugation, electron density redistribution, and rehybridization. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008