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题名: Hydrogen bonding interaction of formic acid-, formaldehyde-, formylfluoride-nitrosyl hydride: Theoretical study on the gieometries, interaction energies and blue- or red-shifted hydrogen bonds
作者: Liu Ying;  Liu Wen-Qing;  Li Hai-Yang;  Yang Yong;  Cheng Shuang
关键词: hyperconjugation ;  rehybridization ;  electron density redistribution ;  geometric reorganization ;  red- or blue-shifted hydrogen bond
刊名: CHINESE JOURNAL OF CHEMISTRY
发表日期: 2007
卷: 25, 期:1, 页:44-52
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: The hydrogen bonding interaction of formic acid-, formaldehyde-, formylfluoride-nitrosyl hydride complexes was investigated by the density functional theory (DFT) and ab inito method in conjunction with 6-311++G(2d,2p) basis set. The geometries, vibrational frequencies and interaction energies of the complexes were calculated by both standard and CP-corrected methods respectively. Moreover, G3B3 method was employed to estimate the interaction energies. There are C-(HO)-O-..., N--(HO)-O-..., N-(HF)-F-... blue-shifted H-bonds and red-shifted O-(HO)-O-... H-bond in the complexes. Electron density redistribution and rehybridization contribute to the N-H and C-H blue shifts. All geometric reorganizations contribute to the N-H blue shifts and partial geometric reorganizations contribute to the C-H blue shifts. The geometric reorganizations of the complex C except angle H(5)-O(4)-C(1) contribute to the O-H red shift. For the N-H blue shifts, the effect of r(N-O) variation on the N-H blue shifts is larger than that of angle H-N-O variation. Rehybridization plays a dominant role in the degree of N-H blue shifts, whereas the electron density redistribution contributes more to the degree of C-H blue shifts than the other effects do.
关键词[WOS]: AB-INITIO ;  GAS-PHASE ;  H-BOND ;  COMPLEXES ;  DIMER ;  ISOMERIZATION ;  FORMAMIDE ;  WATER
语种: 英语
WOS记录号: WOS:000243419600006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140458
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, Anhui, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Liaoning, Peoples R China
3.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China

Recommended Citation:
Liu Ying,Liu Wen-Qing,Li Hai-Yang,et al. Hydrogen bonding interaction of formic acid-, formaldehyde-, formylfluoride-nitrosyl hydride: Theoretical study on the gieometries, interaction energies and blue- or red-shifted hydrogen bonds[J]. CHINESE JOURNAL OF CHEMISTRY,2007,25(1):44-52.
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