Photoinduced excited state intramolecular proton transfer of 2-(2 '-hydroxyphenyl)phenanthro[9,10-d]oxazole: A comprehensive theoretical study
文献类型：期刊论文
| 作者 | Wang, Li1; Zhang, Yanxin1; Li, Yuanyuan1; He, Hongqing2 ; Zhang, Jinglai1
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| 刊名 | JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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