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题名: Theoretical Investigation of the ESIPT Mechanism for the 1-Hydroxy-9H-fluoren-9-one and 1-Hydroxy-11H-benzo[b]fluoren-11-one Chromophores
作者: Zhang, Meixia1;  Zhou, Qiao1;  Zhang, Mengru3;  Dai, Yumei3;  Song, Peng1, 4, 5;  Jiang, Yi2
关键词: Frontier molecular orbitals ;  ESIPT ;  Electronic spectra ;  Potential energy curves
刊名: JOURNAL OF CLUSTER SCIENCE
发表日期: 2017-05-01
DOI: 10.1007/s10876-016-1122-8
卷: 28, 页:1191-1200
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Inorganic & Nuclear
研究领域[WOS]: Chemistry
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.
关键词[WOS]: STATE PROTON-TRANSFER ;  INTRAMOLECULAR HYDROGEN-BONDS ;  DENSITY-FUNCTIONAL THEORY ;  EXCITED-STATE ;  CHARGE-TRANSFER ;  RAMAN-SPECTROSCOPY ;  ELECTRON-DENSITY ;  DERIVATIVES ;  SOLVENT ;  PHOTOPHYSICS
语种: 英语
WOS记录号: WOS:000399697200024
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/152322
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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