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题名: New Excited-State Proton Transfer Mechanisms for 1,8Dihydroxydibenzo[a,h]phenazine
作者: Zhao, Jinfeng1;  Yao, Hongbin1;  Liu, Jianyong1;  Hoffmann, Mark R.2
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2015-01-29
DOI: 10.1021/jp5120459
卷: 119, 期:4, 页:681-688
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The excited state intramolecular proton transfer (ESIPT) mechanisms of 1,8-dihydroxydibenzo[a,h]phenazine (DHBP) in toluene solvent have been investigated based on time-dependent density functional theory (TD-DFT). The results suggest that both a single and double proton transfer mechanisms are relevant, in constrast to the prediction of a single one proposed previously (Piechowska et al. J. Phys. Chem. A 2014, 118, 144-151). The calculated results show that the intramolecular hydrogen bonds were formed in the S-0 state, and upon excitation, the intramolecular hydrogen bonds between -OH group and pyridine-type nitrogen atom would be strengthened in the S-1 state, which can facilitate the proton transfer process effectively. The calculated vertical excitation energies in the S-0 and S-1 states reproduce the experimental UV-vis absorption and fluorescence spectra well. The constructed potential energy surfaces of the S-0 and S-1 states have been used to explain the proton transfer process. Four minima have been found on the S-1 state surface, with potential barriers between these excited-state minima of less than 10 kcal/mol, which supports concomitant single and double proton transfer mechanisms. In addition, the fluorescence quenching can be explained reasonably based on the proton transfer process.
关键词[WOS]: AB-INITIO ;  RAMAN-SPECTROSCOPY ;  ESIPT REACTION ;  TD-DFT ;  DYNAMICS ;  FLUORESCENCE ;  DENSITY ;  ABSORPTION ;  PEROXYNITRITE ;  PERFORMANCE
语种: 英语
WOS记录号: WOS:000348752400015
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145998
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
2.Univ N Dakota, Dept Chem, Grand Forks, ND 58202 USA

Recommended Citation:
Zhao, Jinfeng,Yao, Hongbin,Liu, Jianyong,et al. New Excited-State Proton Transfer Mechanisms for 1,8Dihydroxydibenzo[a,h]phenazine[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2015,119(4):681-688.
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