Theoretical study of the red- and blue-shifted hydrogen bonds of nitroxyl and pacetylene dimers
文献类型：期刊论文
| 作者 | Liu, Y; Liu, WQ; Yang, Y; Liu, JG |
| 刊名 | International journal of quantum chemistry
 |
| 出版日期 | 2006-08-05 |
| 卷号 | 106期号:9页码:2122-2128 |
| 关键词 | Blue-shifted hydrogen bond Atoms in molecule topological analysis Natural bond orbital analysis Electron density redistribution |
| ISSN号 | 0020-7608 |
| DOI | 10.1002/qua.21000 |
| 通讯作者 | Liu, y(lying@aiofm.ac.cn) |
| 英文摘要 | Ab initio molecular orbital and density functional theory (dft) in conjunction with different basis sets calculations were performed to study the c-h center dot center dot center dot o red-shifted and n-h center dot center dot center dot pi blue-shifted hydrogen bonds in hno-c2h2 dimers. the geometric structures, vibrational frequencies and interaction energies were calculated by both standard and counterpoise (cp)-corrected methods. in addition, the g3b3 method was employed to calculate the interaction energies. the topological and natural bond orbital (nbo) analysis were investigated the origin of n-h center dot center dot center dot pi blue-shifted hydrogen bond. from the nbo analysis, the electron density decrease in the sigma* (n-h) is due to the significant electron density redistribution effect. the blue shifts of the n-h stretching frequency are attributed to a cooperative effect between the rehybridization and electron density redistribution. (c) 2006 wiley periodicals, inc. |
| WOS关键词 | CENTER-DOT-O ; ISOLATION INFRARED-SPECTROSCOPY ; H-BOND ; COMPLEXES ; DENSITY |
| WOS研究方向 | Chemistry ; Mathematics ; Physics |
| WOS类目 | Chemistry, Physical ; Mathematics, Interdisciplinary Applications ; Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000237619700016 |
| 出版者 | JOHN WILEY & SONS INC |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2379408 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Liu, Y |
| 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, Grad Sch, Beijing 100039, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Y,Liu, WQ,Yang, Y,et al. Theoretical study of the red- and blue-shifted hydrogen bonds of nitroxyl and pacetylene dimers[J]. International journal of quantum chemistry,2006,106(9):2122-2128. |
| APA | Liu, Y,Liu, WQ,Yang, Y,&Liu, JG.(2006).Theoretical study of the red- and blue-shifted hydrogen bonds of nitroxyl and pacetylene dimers.International journal of quantum chemistry,106(9),2122-2128. |
| MLA | Liu, Y,et al."Theoretical study of the red- and blue-shifted hydrogen bonds of nitroxyl and pacetylene dimers".International journal of quantum chemistry 106.9(2006):2122-2128. |
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来源：中国科学院大学
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