文献类型：期刊文献

英文题名：Hydrogen Bond of Radicals: Interaction of HNO with HCO, HNO, and HOO

作者：Yang, Yong[1];Liu, Ying[2]

机构：[1]Anhui Inst Architecture & Ind, Sch Chem Engn & Mat Sci, Anhui Key Lab Adv Bldg Mat, Hefei 230022, Peoples R China;[2]E China Univ Sci & Technol, Shanghai 200237, Peoples R China

年份：2010

卷号：110

期号：6

起止页码：1264

外文期刊名：INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

收录：;EI(收录号：20101612852332);WOS:【SCI-EXPANDED(收录号:WOS:000276017600014)】；

基金：Contract grant sponsor: Education Department of Anhui Province.Contract grant number: KJ2008B164.Contract grant sponsor:Anhui Institute of Architecture and Industry.Contract grant number: 070601.

语种：英文

外文关键词：hydrogen bonding interaction; radicals; hyperconjugation; rehybridization; electron density redistribution

摘要：Ab initio quantum mechanics methods are employed to investigate hydrogen bonding interactions between HNO and FICO, 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 redor blue-shifts. In addition, the comparisons were performed between HNO-opened-shell radical (HCO, HOO) complexes and HNO-corresponding closed-shell molecule (H2CO, HOOH) complexes. It is found that the stabilities of complexes increase from HNO-HCO to HNO-HOO. There are blue-shifts of N-H, C-H stretching vibrational frequencies and a red-shift of O-H stretching vibrational frequency in the complexes. Rehybridization and electron density redistribution contribute to the blue-shifts of C-H and N-H stretching vibrational frequencies. Compared with the closed-shell H2CO, 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. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 110: 1264-1272, 2010