標題: Extremely solvent-enhanced absorbance and fluorescence of carbazole interpreted using a damped Franck-Condon simulation
作者: Wang, Chen-Wen
Zhu, Chaoyuan
Lin, Sheng Hsien
交大名義發表
應用化學系
應用化學系分子科學碩博班
National Chiao Tung University
Department of Applied Chemistry
Institute of Molecular science
公開日期: 14-Mar-2020
摘要: Extremely 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.
URI: http://dx.doi.org/10.1063/1.5141037
http://hdl.handle.net/11536/154216
ISSN: 0021-9606
DOI: 10.1063/1.5141037
期刊: JOURNAL OF CHEMICAL PHYSICS
Volume: 152
Issue: 10
起始頁: 0
結束頁: 0
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