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Hydrogen bond of radicals: Interaction of HNO with HCO, HNO, and HOO
Author(s) -
Yang Yong,
Liu Ying
Publication year - 2010
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.22190
Subject(s) - chemistry , hydrogen bond , natural bond orbital , proton , ab initio , radical , photochemistry , ab initio quantum chemistry methods , open shell , hydrogen , density functional theory , acceptor , molecule , computational chemistry , organic chemistry , physics , quantum mechanics , condensed matter physics
Ab initio quantum mechanics methods are employed to investigate hydrogen bonding interactions between HNO and HCO, HOO radicals, and closed‐shell HNO. The systems were calculated at MP2/6‐311++G (2d, 2p) level and G2MP2 level. The topological and NBO analysis were investigated the origin of hydrogen bonds red‐ or blue‐shifts. In addition, the comparisons were performed between HNO‐opened‐shell radical (HCO, HOO) complexes and HNO‐corresponding closed‐shell molecule (H 2 CO, HOOH) complexes. It is found that the stabilities of complexes increase from HNO‐HCO to HNO‐HOO. There are blue‐shifts of NH, CH stretching vibrational frequencies and a red‐shift of OH stretching vibrational frequency in the complexes. Rehybridization and electron density redistribution contribute to the blue‐shifts of CH and NH stretching vibrational frequencies. Compared with the closed‐shell H 2 CO, HCO is weaker proton donor and weaker proton acceptor. For the HOO, it is stronger proton donor and weaker proton acceptor than the HOOH is. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010