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Hydrogen bonding interaction of formic acid-, formaldehyde-, formylfluoride-nitrosyl hydride: Theoretical study on the gieometries, interaction energies and blue- or red-shifted hydrogen bonds
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
2007
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
关键词[WOS]AB-INITIO ; GAS-PHASE ; H-BOND ; COMPLEXES ; DIMER ; ISOMERIZATION ; FORMAMIDE ; WATER
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.
语种英语
WOS记录号WOS:000243419600006
引用统计
被引频次:10[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140458
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Liu Ying,Liu Wen-Qing,Li Hai-Yang,Yang Yong,&Cheng Shuang.(2007).Hydrogen bonding interaction of formic acid-, formaldehyde-, formylfluoride-nitrosyl hydride: Theoretical study on the gieometries, interaction energies and blue- or red-shifted hydrogen bonds.CHINESE JOURNAL OF CHEMISTRY,25(1),44-52.
MLA Liu Ying,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".CHINESE JOURNAL OF CHEMISTRY 25.1(2007):44-52.
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