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Different irradiations on the triad 1 solution result in different compositions of the solution (FGoDTEo, FGoDTEc, FGcDTEo and FGcDTEc), whichperform different spectroscopic properties.A further theoretical investigation on the four isomers has been carried out by DFT and TD-DFT methods.First, the calculated relative energies of the four isomers figure out the order of their stabilities: FGoDTEo>FGcDTEo>FGoDTEc>FGcDTEc.Second, the detailed analysis on the related molecular orbitals and absorptions explains why the lowest energy absorption bands of the four isomers are so similar to those of simple models 2 (open or closed) and 3 (open or closed).Finally, the calculated results of emissions verify that only the FGcDTEo configuration has a measurable fluorescence in experiment.