Theoretical Investigation of the ESIPT Mechanism for the 1-Hydroxy-9H-fluoren-9-one and 1-Hydroxy-11H-benzo[b]fluoren-11-one Chromophores
文献类型：期刊论文
| 作者 | Zhang, Meixia1; Zhou, Qiao1; Zhang, Mengru3; Dai, Yumei3; Song, Peng1,4,5; Jiang, Yi2 |
| 刊名 | JOURNAL OF CLUSTER SCIENCE
 |
| 出版日期 | 2017-05-01 |
| 卷号 | 28页码:1191-1200 |
| 关键词 | Frontier Molecular Orbitals Esipt Electronic Spectra Potential Energy Curves |
| DOI | 10.1007/s10876-016-1122-8 |
| 英文摘要 | The excited state intramolecular proton transfer (ESIPT) dynamics of the 1-hydroxy-9H-fluoren-9-one (HHF) and 1-hydroxy-11H-benzo[b]fluoren-11-one (HHBF) chromophores were investigated theoretically. The calculated bond lengths and angles, hydrogen bond energies and infrared vibrational spectra involved in the hydrogen bonding of O-H center dot center dot center dot O indicated that the intramolecular hydrogen bond was strengthened in the S-1 state. Our calculated results accurately reproduced the experimental absorbance and fluorescence emission spectra, demonstrating that the adopted time-dependent density functional theory (TDDFT) method is reasonable and effective. In addition, qualitative and quantitative intramolecular charge transfer based on the frontier molecular orbitals provided the possibility of the ESIPT reaction. The potential energy curves of the ground and first excited states have been constructed to illustrate the ESIPT mechanism. Based on our calculations, we explain the equilibrium ESIPT processes observed in previous experiments. |
| 语种 | 英语 |
| WOS记录号 | WOS:000399697200024 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/152322]  |
| 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 Phys, Shenyang, Peoples R China 2.Liaoning Univ, Dept Chem, Shenyang, Peoples R China 3.Shenyang Univ, Normal Coll, Shenyang 110044, Peoples R China 4.Liaoning Univ, Liaoning Key Lab Semicond Light Emitting & Photoc, Shenyang 110036, Peoples R China 5.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 | Zhang, Meixia,Zhou, Qiao,Zhang, Mengru,et al. Theoretical Investigation of the ESIPT Mechanism for the 1-Hydroxy-9H-fluoren-9-one and 1-Hydroxy-11H-benzo[b]fluoren-11-one Chromophores[J]. JOURNAL OF CLUSTER SCIENCE,2017,28:1191-1200. |
| APA | Zhang, Meixia,Zhou, Qiao,Zhang, Mengru,Dai, Yumei,Song, Peng,&Jiang, Yi.(2017).Theoretical Investigation of the ESIPT Mechanism for the 1-Hydroxy-9H-fluoren-9-one and 1-Hydroxy-11H-benzo[b]fluoren-11-one Chromophores.JOURNAL OF CLUSTER SCIENCE,28,1191-1200. |
| MLA | Zhang, Meixia,et al."Theoretical Investigation of the ESIPT Mechanism for the 1-Hydroxy-9H-fluoren-9-one and 1-Hydroxy-11H-benzo[b]fluoren-11-one Chromophores".JOURNAL OF CLUSTER SCIENCE 28(2017):1191-1200. |
入库方式： OAI收割
来源：大连化学物理研究所
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