New Excited-State Proton Transfer Mechanisms for 1,8Dihydroxydibenzo[a,h]phenazine

	New Excited-State Proton Transfer Mechanisms for 1,8Dihydroxydibenzo[a,h]phenazine
	Zhao, Jinfeng 1; Yao, Hongbin 1; Liu, Jianyong 1; Hoffmann, Mark R.2
刊名	journal of physical chemistry a
	2015-01-29
卷号	119 期号:4 页码:681-688
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.
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000348752400015
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/145998]
专题	大连化学物理研究所_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
推荐引用方式 GB/T 7714	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.