The investigation of ESPT for 2,8-diphenyl-3,7-dihydroxy-4H, 6H-pyrano[3,2-g]-chromene-4,6-dione: single or double?

	The investigation of ESPT for 2,8-diphenyl-3,7-dihydroxy-4H, 6H-pyrano[3,2-g]-chromene-4,6-dione: single or double?
	Zhao, Jinfeng; Li, Peng
刊名	rsc advances
	2015
卷号	5 期号:90 页码:73619-73625
英文摘要	the dynamic overall perspective of an excited-state proton transfer (espt) process for 2,8-diphenyl-3,7-dihydroxy-4h, 6h-pyrano[3,2-g]-chromene-4,6-dione (d3hf) is investigated based on a time-dependent density functional theory (tddft) method. the intramolecular hydrogen bonds of d3hf (o-1-h-2 center dot center dot center dot o-3 and o-4-h-5 center dot center dot center dot o-6) are demonstrated to be strengthened in the first excited state, which provides the possibility for an espt process. frontier molecular orbitals (mos) indicate the nature of the intramolecular charge transfer. the corresponding mulliken's charge distribution and natural bond orbital (nbo) analysis as well as the wiberg bond order can be used as reasonable evidence that the espt process occurs due to charge transfer. the reduced dimensionality potential energy surfaces (pess) of the s-0 and s-1 states have been constructed to explain whether a single or double proton transfer process occurs. the heights of potential barriers among the local minima on the s1 pes indicate that an excited-state single proton transfer mechanism occurs for d3hf. in turn, through the process of radiative transition, the single proton-transfer spt-d3hf structure returns to the ground state with 582.5 nm fluorescence. eventually, the almost negligible low barrier facilitates a reversed gsipt process.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, multidisciplinary
研究领域[WOS]	chemistry
关键词[WOS]	density-functional theory ; double proton-transfer ; intramolecular charge-transfer ; excited-state ; hydrogen-bond ; anisotropic dielectrics ; solar-cell ; fluorescence ; mechanism ; systems
收录类别	SCI
语种	英语
WOS记录号	WOS:000360860500033
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/146536]
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	Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	Zhao, Jinfeng,Li, Peng. The investigation of ESPT for 2,8-diphenyl-3,7-dihydroxy-4H, 6H-pyrano[3,2-g]-chromene-4,6-dione: single or double?[J]. rsc advances,2015,5(90):73619-73625.
APA	Zhao, Jinfeng,&Li, Peng.(2015).The investigation of ESPT for 2,8-diphenyl-3,7-dihydroxy-4H, 6H-pyrano[3,2-g]-chromene-4,6-dione: single or double?.rsc advances,5(90),73619-73625.
MLA	Zhao, Jinfeng,et al."The investigation of ESPT for 2,8-diphenyl-3,7-dihydroxy-4H, 6H-pyrano[3,2-g]-chromene-4,6-dione: single or double?".rsc advances 5.90(2015):73619-73625.