Hydrogen bonding interaction of formic acid-, formaldehyde-, formylfluoride-nitrosyl hydride: Theoretical study on the gieometries, interaction energies and blue- or red-shifted hydrogen bonds
文献类型：期刊论文
| 作者 | Liu Ying; Liu Wen-Qing; Li Hai-Yang; Yang Yong; Cheng Shuang |
| 刊名 | chinese journal of chemistry
 |
| 出版日期 | 2007 |
| 卷号 | 25期号:1页码:44-52 |
| 关键词 | hyperconjugation rehybridization electron density redistribution geometric reorganization red- or blue-shifted hydrogen bond |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000243419600006 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140458]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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