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New Excited-State Proton Transfer Mechanisms for 1,8Dihydroxydibenzo[a,h]phenazine
Zhao, Jinfeng1; Yao, Hongbin1; Liu, Jianyong1; Hoffmann, Mark R.2
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2015-01-29
DOI10.1021/jp5120459
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
关键词[WOS]AB-INITIO ; RAMAN-SPECTROSCOPY ; ESIPT REACTION ; TD-DFT ; DYNAMICS ; FLUORESCENCE ; DENSITY ; ABSORPTION ; PEROXYNITRITE ; PERFORMANCE
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.
语种英语
WOS记录号WOS:000348752400015
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/145998
专题中国科学院大连化学物理研究所
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
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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.
APA Zhao, Jinfeng,Yao, Hongbin,Liu, Jianyong,&Hoffmann, Mark R..(2015).New Excited-State Proton Transfer Mechanisms for 1,8Dihydroxydibenzo[a,h]phenazine.JOURNAL OF PHYSICAL CHEMISTRY A,119(4),681-688.
MLA Zhao, Jinfeng,et al."New Excited-State Proton Transfer Mechanisms for 1,8Dihydroxydibenzo[a,h]phenazine".JOURNAL OF PHYSICAL CHEMISTRY A 119.4(2015):681-688.
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