Computational study of hydrogen bonding interaction between formamide and nitrosyl hydride
文献类型：期刊论文
| 作者 | Liu, Ying; Liu, Wenqing; Li, Haiyang; Yang, Yong; Cheng, Shuang |
| 刊名 | journal of molecular structure-theochem
 |
| 出版日期 | 2006-12-11 |
| 卷号 | 778期号:1-3页码:49-53 |
| 关键词 | density functional theory (DFT) hyperconjugation rehybridization electron density redistribution |
| 产权排序 | 2;3 |
| 通讯作者 | 刘颖 |
| 英文摘要 | the hydrogen bonding interaction of formamide-nitrosyl hydride complex has been investigated using density functional theory (dft) and ab initio method. the natural bond orbital (nbo) analysis and atom in molecules (aim) theory were applied to understand the nature of the interaction. two stable geometries are found on the potential energy surface, a six-membered cyclic structure of complex a and a seven-membered cyclic structure of complex b, characterized by aim analysis. complex a is less stable than complex b. it is confirmed that there are contractions of c-h (compared with the monomer hconh2), n-h bonds (compared with the monomer hno) and the corresponding stretching vibrational frequencies are blue-shifted, while there is an elongation of the n-h bond and the corresponding stretching vibrational frequency is red-shifted, relative to those of the monomer hconh2. from nbo analysis, it is evident that the electron densities in the sigma* (c-h) and sigma*(n-h) of the complex a are less than those of the monomers hconh2 and hno, which strengthen c-h and n-h bonds. furthermore, the increases in s-characters of x also strengthen x-h bonds. (c) 2006 elsevier b.v. all rights reserved. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | density-functional theory ; ab-initio ; intermolecular interactions ; water ; blue ; complexes ; dimer ; red ; hydroperoxy ; existence |
| 收录类别 | SCI |
| 原文出处 | true |
| 语种 | 英语 |
| WOS记录号 | WOS:000242920100008 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/99769]  |
| 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, 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 |
| 推荐引用方式 GB/T 7714 | Liu, Ying,Liu, Wenqing,Li, Haiyang,et al. Computational study of hydrogen bonding interaction between formamide and nitrosyl hydride[J]. journal of molecular structure-theochem,2006,778(1-3):49-53. |
| APA | Liu, Ying,Liu, Wenqing,Li, Haiyang,Yang, Yong,&Cheng, Shuang.(2006).Computational study of hydrogen bonding interaction between formamide and nitrosyl hydride.journal of molecular structure-theochem,778(1-3),49-53. |
| MLA | Liu, Ying,et al."Computational study of hydrogen bonding interaction between formamide and nitrosyl hydride".journal of molecular structure-theochem 778.1-3(2006):49-53. |
入库方式： OAI收割
来源：大连化学物理研究所
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