Theoretical study on the excited-state intramolecular proton-transfer reaction of 10-hydroxybenzo[h]quinoline in methanol and cyclohexane
文献类型：期刊论文
| 作者 | Zhou, Meng1,4; Zhao, Jinfeng2,4; Cui, Yanling2; Wang, Qianyu2; Dai, Yumei3; Song, Peng2; Xia, Lixin1 |
| 刊名 | journal of luminescence
 |
| 出版日期 | 2015-05-01 |
| 卷号 | 161页码:1-6 |
| 关键词 | Excited-state intramolecular proton-transfer Hydrogen bond Electronic spectra Frontier molecular orbitals Potential energy curves |
| 英文摘要 | the dynamics of the excited-state intramolecular proton-transfer (esipt) reaction of 10-hydroxybenzo-quinoline (hbq) in different solvents, have been investigated based on the time-dependent density functional theory (td-dft) in detail. upon excitation, the intramolecular hydrogen bond between the hydroxyl and phenanthrene functionality is significantly strengthened in the s-1 state, which can be used as a reasonable tendency for facilitating the esipt process. in addition, the calculated vertical excitation energies in the so state and s-1 state reproduce the experimental uv-vis absorbance and fluorescence emission spectra well. through calculating the fluorescence spectra of the hbq chromophore, two outcomes for this chromophore were found in the s-1 state, which demonstrates that the esipt process occurs. the potential energy curves have been calculated to account for the mechanism of the proton-transfer process in the excited-state. as a result, the barrierless esipt process can occur in the s-1 state with proton transfer from the o atom to the n atom. and maybe the esipt process is easier in methanol solvent due to the higher potential energy difference. (c) 2014 elsevier b.v. all rights reserved. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | optics |
| 研究领域[WOS] | optics |
| 关键词[WOS] | density-functional theory ; raman-spectroscopy ; charge-transfer ; dynamics ; fluorescence ; solvents ; systems ; tddft |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000352663500001 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/146167]  |
| 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.Liaoning Univ, Dept Chem, Shenyang 110036, Peoples R China 2.Liaoning Univ, Dept Phys, Shenyang 110036, Peoples R China 3.Shenyang Univ, Normal Coll, Shenyang 110044, Peoples R China 4.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 | Zhou, Meng,Zhao, Jinfeng,Cui, Yanling,et al. Theoretical study on the excited-state intramolecular proton-transfer reaction of 10-hydroxybenzo[h]quinoline in methanol and cyclohexane[J]. journal of luminescence,2015,161:1-6. |
| APA | Zhou, Meng.,Zhao, Jinfeng.,Cui, Yanling.,Wang, Qianyu.,Dai, Yumei.,...&Xia, Lixin.(2015).Theoretical study on the excited-state intramolecular proton-transfer reaction of 10-hydroxybenzo[h]quinoline in methanol and cyclohexane.journal of luminescence,161,1-6. |
| MLA | Zhou, Meng,et al."Theoretical study on the excited-state intramolecular proton-transfer reaction of 10-hydroxybenzo[h]quinoline in methanol and cyclohexane".journal of luminescence 161(2015):1-6. |
入库方式： OAI收割
来源：大连化学物理研究所
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