A TDDFT Study on the Excited-State Intramolecular Proton Transfer (ESIPT): Excited-State Equilibrium Induced by Electron Density Swing
文献类型：期刊论文
| 作者 | Zhang, Mingzhen1,2; Yang, Dapeng1,2; Ren, Baiping1,2; Wang, Dandan1,2 |
| 刊名 | journal of fluorescence
 |
| 出版日期 | 2013-07-01 |
| 卷号 | 23期号:4页码:761-766 |
| 关键词 | Excited state Hydrogen bond Proton transfer ESIPT TDDFT |
| 英文摘要 | one important issue of current interest is the excited-state equilibrium for some esitp dyes. however, so far, the information about the driving forces for excited-state equilibrium is very limited. in this work, the time-dependent density functional theory (tddft) method was employed to investigate the nature of the excited-state intramolecular proton transfer (esipt). the geometric structures, vibrational frequencies, frontier molecular orbitals (mos) and the potential-energy curves for 1-hydroxy-11h-benzo[b]fluoren-11-one (hhbf) in the ground and the first singlet excited state were calculated. analysis of the results shows that the intramolecular hydrogen bond of hhbf is strengthened from e to e*. moreover, it is found that electron density swing between the proton acceptor and donor provides the driving forces for the forward and backward esipt, enabling the excited-state equilibrium to be established. furthermore, we proposed that the photoexcitation and the interchange of position for electron-donating and electron-withdrawing groups are the main reasons for the electron density swing. the potential-energy curves suggest that the forward esipt and backward esipt may happen on the similar timescale, which is faster than the fluorescence decay of both e* and k* forms. |
| WOS标题词 | science & technology ; life sciences & biomedicine ; physical sciences |
| 类目[WOS] | biochemical research methods ; chemistry, analytical |
| 研究领域[WOS] | biochemistry & molecular biology ; chemistry |
| 关键词[WOS] | charge-transfer ; 7-azaindole dimer ; fluorescence ; mechanism ; luminescence ; chemosensor ; derivatives ; emission ; methanol ; dyes |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000321257800018 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/137615]  |
| 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.North China Univ Water Resources & Elect Power, Phys Lab, Zhengzhou 450011, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Mingzhen,Yang, Dapeng,Ren, Baiping,et al. A TDDFT Study on the Excited-State Intramolecular Proton Transfer (ESIPT): Excited-State Equilibrium Induced by Electron Density Swing[J]. journal of fluorescence,2013,23(4):761-766. |
| APA | Zhang, Mingzhen,Yang, Dapeng,Ren, Baiping,&Wang, Dandan.(2013).A TDDFT Study on the Excited-State Intramolecular Proton Transfer (ESIPT): Excited-State Equilibrium Induced by Electron Density Swing.journal of fluorescence,23(4),761-766. |
| MLA | Zhang, Mingzhen,et al."A TDDFT Study on the Excited-State Intramolecular Proton Transfer (ESIPT): Excited-State Equilibrium Induced by Electron Density Swing".journal of fluorescence 23.4(2013):761-766. |
入库方式： OAI收割
来源：大连化学物理研究所
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