Research on the prediction of absorption half-band width of some azobenzene compounds

In order to predict the absorption half-band width, the ground state and the first singlet-excited state configurations of some azobenzene compounds are calculated by B3LYP/6-311G* and CIS methods, respectively. Based on the configurations obtained above, the absorption maximum and emission maximum are calculated by TD-DFT method, the results are in good agreement with observed values. Further study shows a linear relationship between Δλ1/2 (the observed absorption half-band width) and S (the difference between the emission maximum and absorption maximum). According to the relationship obtained, the absorption half-band width of other azobenzene derivatives in the same series could be predicted successfully.