Time-dependent density functional theory study of the excited-state dihydrogen bond O-H center dot center dot center dot H-Si
文献类型：期刊论文
| 作者 | Wei, Ningning2; Li, Peng1; Hao, Ce2; Wang, Rui2; Xiu, Zhilong2; Chen, Jingwen2; Song, Peng1 |
| 刊名 | journal of photochemistry and photobiology a-chemistry
 |
| 出版日期 | 2010-02-05 |
| 卷号 | 210期号:1页码:77-81 |
| 关键词 | Dihydrogen bond Infrared spectra Electronically excited state Time-dependent density functional theory |
| 英文摘要 | intermolecular dihydrogen bonding in the electronically excited states of a phenol-diethylmethylsilane (dems) complex was studied theoretically using the time-dependent density functional theory (tddft) method. analysis of the frontier molecular orbitals revealed a locally excited s(1) state for the dihydrogen-bonded phenol-dems complex in which only the phenol moiety is electronically excited. the calculated infrared spectrum of the phenol-dems complex is quite different from that of previously studied s(1) state of a dihydrogen-bonded phenol-borane-trimethylamine complex. the o-h and si-h stretching vibrational modes appear as intense, sharp peaks for the s(1) state which are slightly red-shifted compared with those predicted for the ground state. upon electronic excitation to the s(1) state, the o-h and si-h bonds involved in the dihydrogen bond o-h center dot center dot center dot h-si lengthen slightly, while the c-o bond shortens. the calculated h center dot center dot center dot h distance is significantly shorter in the s(1) state than in the ground state. thus, the intermolecular dihydrogen bond of the phenol-dems complex is stronger in the electronically excited state than in the ground state. (c) 2009 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] | intramolecular charge-transfer ; borane-dimethylamine complex ; heptamethine cyanine dye ; gas-phase ; hydrogen-bonds ; infrared-spectroscopy ; stretching vibrations ; crystalline phase ; aprotic-solvents ; dynamics |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000275137500012 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/141872]  |
| 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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Dalian Univ Technol, State Key Lab Fine Chem, Sch Environm & Biol Sci & Technol, Dalian 116024, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wei, Ningning,Li, Peng,Hao, Ce,et al. Time-dependent density functional theory study of the excited-state dihydrogen bond O-H center dot center dot center dot H-Si[J]. journal of photochemistry and photobiology a-chemistry,2010,210(1):77-81. |
| APA | Wei, Ningning.,Li, Peng.,Hao, Ce.,Wang, Rui.,Xiu, Zhilong.,...&Song, Peng.(2010).Time-dependent density functional theory study of the excited-state dihydrogen bond O-H center dot center dot center dot H-Si.journal of photochemistry and photobiology a-chemistry,210(1),77-81. |
| MLA | Wei, Ningning,et al."Time-dependent density functional theory study of the excited-state dihydrogen bond O-H center dot center dot center dot H-Si".journal of photochemistry and photobiology a-chemistry 210.1(2010):77-81. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。