Intermolecular hydrogen bond and twisted intramolecular charge transfer in excited state of fast violet B (FVB) in methanol solution
文献类型：期刊论文
| 作者 | Chai, Shuo1,2; Cong, Shu-Lin1 |
| 刊名 | spectrochimica acta part a-molecular and biomolecular spectroscopy
 |
| 出版日期 | 2014-05-05 |
| 卷号 | 125页码:67-72 |
| 关键词 | Twisted intramolecular charge transfer Intermolecular hydrogen bond Excited state dynamics Time-dependent density functional theory |
| 英文摘要 | the excited state hydrogen bonding dynamics and corresponding photophysical processes of fast violet b (fvb) in hydrogen-donating methanol (meoh) solution are investigated by using time-dependent density functional theory (tddft) method. in the fvb molecule, there are -c=o, -n-h groups which could act as hydrogen acceptor and donor. it is demonstrated that both the intramolecular hydrogen bond o center dot center dot center dot h-n in fvb and intermolecular hydrogen bond c=o center dot center dot center dot h-o between fvb and meoh are formed in the ground state s-0 and strengthened in the excited state s-1. the absorption spectra are obviously red shifted for the hydrogen-bonded complex in comparison with fvb monomer in the low energy range. the theoretical investigation demonstrates that the twisted intramolecular charge transfer takes place in the excited states for both isolated fvb and hydrogen-bonded complex, and the dominant twisting is along n2-c3 bond. the potential energy curve is investigated to understand the photophysics process of fvb and hydrogen-bonded complex. (c) 2014 elsevier b.v. all rights reserved. |
| WOS标题词 | science & technology ; technology |
| 类目[WOS] | spectroscopy |
| 研究领域[WOS] | spectroscopy |
| 关键词[WOS] | density-functional theory ; photoinduced electron-transfer ; proton-transfer esipt ; dual fluorescence ; vibrational spectroscopy ; pet sensors ; td-dft ; dynamics ; complexes ; solvents |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000334898700009 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/145798]  |
| 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.Dalian Univ Technol, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chai, Shuo,Cong, Shu-Lin. Intermolecular hydrogen bond and twisted intramolecular charge transfer in excited state of fast violet B (FVB) in methanol solution[J]. spectrochimica acta part a-molecular and biomolecular spectroscopy,2014,125:67-72. |
| APA | Chai, Shuo,&Cong, Shu-Lin.(2014).Intermolecular hydrogen bond and twisted intramolecular charge transfer in excited state of fast violet B (FVB) in methanol solution.spectrochimica acta part a-molecular and biomolecular spectroscopy,125,67-72. |
| MLA | Chai, Shuo,et al."Intermolecular hydrogen bond and twisted intramolecular charge transfer in excited state of fast violet B (FVB) in methanol solution".spectrochimica acta part a-molecular and biomolecular spectroscopy 125(2014):67-72. |
入库方式： OAI收割
来源：大连化学物理研究所
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