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题名: The investigation of ESPT for 2,8-diphenyl-3,7-dihydroxy-4H, 6H-pyrano[3,2-g]-chromene-4,6-dione: single or double?
作者: Zhao, Jinfeng1;  Li, Peng1
刊名: RSC ADVANCES
发表日期: 2015
DOI: 10.1039/c5ra14601a
卷: 5, 期:90, 页:73619-73625
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
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.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  DOUBLE PROTON-TRANSFER ;  INTRAMOLECULAR CHARGE-TRANSFER ;  EXCITED-STATE ;  HYDROGEN-BOND ;  ANISOTROPIC DIELECTRICS ;  SOLAR-CELL ;  FLUORESCENCE ;  MECHANISM ;  SYSTEMS
语种: 英语
WOS记录号: WOS:000360860500033
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146536
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

Recommended Citation:
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.
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