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dc.contributor.authorHu, Yingen_US
dc.contributor.authorWang, Chen-Wenen_US
dc.contributor.authorZhu, Chaoyuanen_US
dc.contributor.authorGu, Fenglongen_US
dc.contributor.authorLin, Sheng-Hsienen_US
dc.date.accessioned2017-04-21T06:56:08Z-
dc.date.available2017-04-21T06:56:08Z-
dc.date.issued2017en_US
dc.identifier.issn2046-2069en_US
dc.identifier.urihttp://dx.doi.org/10.1039/c7ra00417fen_US
dc.identifier.urihttp://hdl.handle.net/11536/133237-
dc.description.abstractQuantum chemistry calculations at the level of (TD)-DFT plus PCM solvent models are employed for analyzing potential energy surfaces and as a result two local minima with D-2, two local minima with C-2H, and one second-order transition state with D-2H group symmetry are found in both ground S-0 and excited-state S-1 potential energy surfaces. Simulated vibronic coupling distributions indicate that only second-order transition states with D-2H group symmetry are responsible for observed absorption and fluorescence spectra of rubrene and vibrational normal-motions related with atoms on the aromatic backbone are active for vibronic spectra. The Stokes shift 1120 cm(-1) (820 cm(-1)) and vibronic-band peak positions in both absorption and fluorescence spectra in non-polar benzene (polar cyclohexane) solvent are well reproduced within the conventional Franck-Condon simulation. By adding damped oscillator correction to Franck-Condon simulation, solvent enhanced vibronic-band intensities and shapes are well reproduced. Four (three) normal modes with vibration frequency around 1550 cm(-1) (1350 cm(-1)) related to ring wagging plus CC stretching and CH bend motions on the backbone are actually interpreted for solvent enhanced absorption (fluorescence) spectra of rubrene in benzene and cyclohexane solutions.en_US
dc.language.isoen_USen_US
dc.titleFranck-Condon simulation for unraveling vibronic origin in solvent enhanced absorption and fluorescence spectra of rubreneen_US
dc.identifier.doi10.1039/c7ra00417fen_US
dc.identifier.journalRSC ADVANCESen_US
dc.citation.volume7en_US
dc.citation.issue20en_US
dc.citation.spage12407en_US
dc.citation.epage12418en_US
dc.contributor.department應用化學系zh_TW
dc.contributor.department應用化學系分子科學碩博班zh_TW
dc.contributor.departmentDepartment of Applied Chemistryen_US
dc.contributor.departmentInstitute of Molecular scienceen_US
dc.identifier.wosnumberWOS:000395873500073en_US
Appears in Collections:Articles