Photoinduced excited state intramolecular proton transfer of 2-(2 '-hydroxyphenyl)phenanthro[9,10-d]oxazole: A comprehensive theoretical study

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	Photoinduced excited state intramolecular proton transfer of 2-(2 '-hydroxyphenyl)phenanthro[9,10-d]oxazole: A comprehensive theoretical study
	Wang, Li 1; Zhang, Yanxin 1; Li, Yuanyuan 1; He, Hongqing2 ; Zhang, Jinglai 1
刊名	JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
	2014-11-15
卷号	294 页码:14-19
关键词	Excited state intramolecular proton transfer Ab initio Tautomerization Surface crossing
英文摘要	To gain an in-depth knowledge on the enol-keto photoisomerization of an oxazole derivative, namely, 2-(2'-hydroxyphenyl)phenanthro[9,10-d]oxazole (HPO), a thorough theoretical investigation was performed on the geometrical and electronic spectroscopic properties. The present results suggest that the bond length exclusively dominates in the photoinduced process with all involved critical points keeping planar geometries. The predicted absorptions centered at 3.82 and 3.07 eV account for experimental bands at 3.61 and 3.42 eV corresponding to enol and keto forms, respectively. Orbital analysis shows that both absorption and emission bands in the title molecule essentially stem from HOMO to LUMO with typical pi pi* transition character. Furthermore, both the ground- and excited-state energy profiles after photo-excitation were explored for exhaustive elucidation of the excited state intramolecular proton transfer (ESIPT). In addition, the delayed fluorescence (DF) behavior at low temperature of 77 K in experiment was tentatively attributed to triplet-triplet annihilation (TTA). (C) 2014 Elsevier B.V. All rights reserved.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical
研究领域[WOS]	Chemistry
关键词[WOS]	2ND-ORDER PERTURBATION-THEORY ; DENSITY-FUNCTIONAL THEORY ; EXCITATION-ENERGIES ; 2-(2'-HYDROXYPHENYL)BENZOXAZOLE ; APPROXIMATION ; EMISSION ; DYNAMICS ; HYDROGEN ; CRYSTAL ; SOLVENT
收录类别	SCI
语种	英语
WOS记录号	WOS:000343353000002
公开日期	2015-07-14
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/1401]
专题	武汉物理与数学研究所_理论与交叉研究部
作者单位	1.Henan Univ, Coll Chem & Chem Engn, Inst Environm & Analyt Sci, Kaifeng 475004, Peoples R China 2.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Ctr Magnet Resonance, Wuhan 430071, Peoples R China
推荐引用方式 GB/T 7714	Wang, Li,Zhang, Yanxin,Li, Yuanyuan,et al. Photoinduced excited state intramolecular proton transfer of 2-(2 '-hydroxyphenyl)phenanthro[9,10-d]oxazole: A comprehensive theoretical study[J]. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,2014,294:14-19.
APA	Wang, Li,Zhang, Yanxin,Li, Yuanyuan,He, Hongqing,&Zhang, Jinglai.(2014).Photoinduced excited state intramolecular proton transfer of 2-(2 '-hydroxyphenyl)phenanthro[9,10-d]oxazole: A comprehensive theoretical study.JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,294,14-19.
MLA	Wang, Li,et al."Photoinduced excited state intramolecular proton transfer of 2-(2 '-hydroxyphenyl)phenanthro[9,10-d]oxazole: A comprehensive theoretical study".JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY 294(2014):14-19.