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题名: Theoretical study of hydrogen bonding interaction in nitroxyl (HNO) dimer: Interrelationship of the two N-H center dot center dot center dot O blue-shifting hydrogen bonds
作者: Liu, Ying;  Liu, Wenqing;  Li, Haiyang;  Liu, Jianguo;  Yang, Yong
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2006-10-19
DOI: 10.1021/jp060908x
卷: 110, 期:41, 页:11760-11764
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The hydrogen bonding interactions of the HNO dimer have been investigated using ab initio molecular orbital and density functional theory (DFT) with the 6-311++G(2d, 2p) basis set. The natural bond orbital (NBO) analysis and atom in molecules ( AIM) theory were applied to understand the nature of the interactions. The interrelationship between one N-H center dot center dot center dot O hydrogen bond and the other N-H center dot center dot center dot O hydrogen bond has been established by performing partial optimizations. The dimer is stabilized by the N-H center dot center dot center dot O hydrogen bonding interactions, which lead to the contractions of N-H bonds as well as the characteristic blue-shifts of the stretching vibrational frequencies v( N- H). The NBO analysis shows that both rehybridization and electron density redistribution contribute to the large blue-shifts of the N- H stretching frequencies. A quantitative correlations of the intermolecular distance H center dot center dot center dot O (r(H center dot center dot center dot O)) with the parameters: F at bond critical points (BCPs), s-characters of N atoms in N- H bonds, electron densities in the sigma*( N- H), the blue-shift degrees of v(N-H) are presented. The relationship between the difference of rho (vertical bar Delta rho vertical bar) for the one hydrogen bond compared with the other one and the difference of interaction energy (Delta E) are also illustrated. It indicates that for r(H center dot center dot center dot O) ranging from 2.05 to 2.3528 angstrom, with increasing r(H center dot center dot center dot O), there is the descending tendency for one rho(H center dot center dot center dot O) and the ascending tendency for the other rho(H center dot center dot center dot O). r(H center dot center dot center dot O) ranging from 2.3528 to 2.85 angstrom, there are descending tendencies for the two F(H center dot center dot center dot O) with increasing r(H center dot center dot center dot O). On the potential energy surface of the dimer, the smaller the difference between one F(H center dot center dot center dot O) and the other F(H center dot center dot center dot O) is, the more stable the structure is. As r(H center dot center dot center dot O) increases, the blue-shift degrees of v(N-H) decrease. The cooperative descending tendencies in s-characters of two N atoms with increasing r(H center dot center dot center dot O) contribute to the decreases in blue-shift degrees of v(N-H). Ranging from 2.05 to 2.55 angstrom, the increase of the electron density in one sigma*(N-H) with elongating r( H,,, O) weakens the blue-shift degrees of v( N- H), simultaneously, the decrease of the electron density in the other sigma*(N-H) with elongating r(H center dot center dot center dot O) strengthens the blue-shift degrees of v( N- H). Ranging from 2.55 to 2.85 angstrom, the cooperative ascending tendencies of the electron densities in two sigma*(N-H) with increasing r(H center dot center dot center dot O) contribute to the decreases in blue-shift degrees of v(N-H).
关键词[WOS]: C-H ;  FLUORIDE CLUSTERS ;  COMPLEXES ;  RED ;  FREQUENCY
语种: 英语
WOS记录号: WOS:000241192100020
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140195
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Key Lab Environm Opt & Technol, Hefei 230031, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China

Recommended Citation:
Liu, Ying,Liu, Wenqing,Li, Haiyang,et al. Theoretical study of hydrogen bonding interaction in nitroxyl (HNO) dimer: Interrelationship of the two N-H center dot center dot center dot O blue-shifting hydrogen bonds[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2006,110(41):11760-11764.
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