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dc.contributor.authorWang, Chen-Wenen_US
dc.contributor.authorZhu, Chaoyuanen_US
dc.contributor.authorLin, Sheng Hsienen_US
dc.date.accessioned2020-05-05T00:02:24Z-
dc.date.available2020-05-05T00:02:24Z-
dc.date.issued2020-03-14en_US
dc.identifier.issn0021-9606en_US
dc.identifier.urihttp://dx.doi.org/10.1063/1.5141037en_US
dc.identifier.urihttp://hdl.handle.net/11536/154216-
dc.description.abstractExtremely solvent-enhanced absorption and fluorescence spectra of carbazole were investigated by performing a generalized multi-set damped Franck-Condon spectral simulation. Experimental absorption and fluorescence spectra of carbazole in the gas phase were first well reproduced by performing an un-damped Franck-Condon simulation, but a one-set scaling damped Franck-Condon simulation severely underestimated the intensities of the peaks of experimental absorption and fluorescence spectra of carbazole in n-hexane. Then, a multi-set scaling damped Franck-Condon simulation was proposed and carried out for simulating the extremely solvent-enhanced absorbance and fluorescence, and here, the simulated spectra agreed well with the experimental ones. Five (four) representative solvent-enhanced normal modes corresponding to the combination of ring stretching and ring breathing vibrational motions were determined to be responsible for enhanced absorbance (fluorescence) in n-hexane solution. Furthermore, different scalings were applied to the ground and first-excited states, resulting in different enhancement of absorbance and fluorescence, and this analysis revealed atoms in the carbazole interacting with n-hexane solvent molecules and, hence, leading to different normal-mode vibrational vector patterns in the ground and first-excited states, respectively. Basically, the same conclusion was drawn from a simulation with HF-CIS and the three functionals (TD)B3LYP, (TD)B3LYP-35, and (TD)BHandHLYP. The present multi-set scaling damped Franck-Condon simulation scheme was demonstrated to successfully interpret extremely solvent-enhanced absorbance and fluorescence of carbazole in n-hexane-solvent.en_US
dc.language.isoen_USen_US
dc.titleExtremely solvent-enhanced absorbance and fluorescence of carbazole interpreted using a damped Franck-Condon simulationen_US
dc.typeArticleen_US
dc.identifier.doi10.1063/1.5141037en_US
dc.identifier.journalJOURNAL OF CHEMICAL PHYSICSen_US
dc.citation.volume152en_US
dc.citation.issue10en_US
dc.citation.spage0en_US
dc.citation.epage0en_US
dc.contributor.department交大名義發表zh_TW
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.departmentNational Chiao Tung Universityen_US
dc.contributor.departmentDepartment of Applied Chemistryen_US
dc.contributor.departmentInstitute of Molecular scienceen_US
dc.identifier.wosnumberWOS:000521317400002en_US
dc.citation.woscount0en_US
Appears in Collections:Articles