Vibrationally Resolved Electronic Spectra of 7,8-Benzoquinoline: Franck-condon Simulation Including Herzberg-Teller and Duschinsky Effects  

作　　者：渠美娇 何荣幸 

机构地区：[1]College of Chemistry and Chemical Engineering,Southwest University [2]Key Laboratory of Luminescence and Real-time Analytical Chemistry(Southwest University), Ministry of Education

出　　处：《Chinese Journal of Structural Chemistry》2019年第10期1707-1717,1611,共12页结构化学（英文）

基　　金：supported by the National Natural Science Foundation of China(91741105);Chongqing Municipal Natural Science Foundation(cstc2018jcyj AX0625)

摘　　要：In harmonic approximation,the vibrationally resolved S1?S0 electronic absorption and emission spectra of 7,8-benzoquinoline were simulated using the Franck-Condon approximation including the Herzberg-Teller and Duschinsky effects,and the results reproduced the experimental spectra very well.Our calculations show that the Herzberg-Teller effect and the Duschinsky mixing play key role in simulating correctly the weak or forbidden transition like the S1?S0 bands of 7,8-benzoquinoline,especially the former.Based on the present theoretical results,we tentatively assigned a few bands which were not unambiguously marked in the experimental spectra.Comparing the vibrationally resolved electronic spectra of 7,8-benzoquinoline with that of phenanthrene simulated in the previous study,the increased vibronic activity of 7,8-benzoquinoline is due to the symmetry break,which is caused by the introduction of N-heteroatom into the aromatic ring of phenanthrene.In harmonic approximation, the vibrationally resolved S1?S0 electronic absorption and emission spectra of 7,8-benzoquinoline were simulated using the Franck-Condon approximation including the Herzberg-Teller and Duschinsky effects, and the results reproduced the experimental spectra very well. Our calculations show that the Herzberg-Teller effect and the Duschinsky mixing play key role in simulating correctly the weak or forbidden transition like the S1?S0 bands of 7,8-benzoquinoline, especially the former. Based on the present theoretical results, we tentatively assigned a few bands which were not unambiguously marked in the experimental spectra. Comparing the vibrationally resolved electronic spectra of 7,8-benzoquinoline with that of phenanthrene simulated in the previous study, the increased vibronic activity of 7,8-benzoquinoline is due to the symmetry break, which is caused by the introduction of N-heteroatom into the aromatic ring of phenanthrene.

关 键 词：7 8-benzoquinoline Frank-Condon Herzberg-Teller Duschinsky spectrum 

分 类 号：O57[理学—粒子物理与原子核物理]