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 Duschi...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.展开更多
基金supported by the National Natural Science Foundation of China(91741105)Chongqing Municipal Natural Science Foundation(cstc2018jcyj AX0625)
文摘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.
