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Theoretical Investigation of the ESIPT Mechanism for the 1-Hydroxy-9H-fluoren-9-one and 1-Hydroxy-11H-benzo[b]fluoren-11-one Chromophores
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
2017-05-01
DOI10.1007/s10876-016-1122-8
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
关键词[WOS]STATE PROTON-TRANSFER ; INTRAMOLECULAR HYDROGEN-BONDS ; DENSITY-FUNCTIONAL THEORY ; EXCITED-STATE ; CHARGE-TRANSFER ; RAMAN-SPECTROSCOPY ; ELECTRON-DENSITY ; DERIVATIVES ; SOLVENT ; PHOTOPHYSICS
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
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/152322
专题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
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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.
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