LAUSR

A series of stilbene derivatives have been constructed by modifying the stilbene systems with different H, CN, NH2, NMe2, and NO2 groups. In a vacuum, it was found that a redshift in the ultraviolet–visible spectrum occurred because of the enhancement of the donor/acceptor capabilities of this group, with the order of redshift being NO2 > NMe2 > CN > NH2 > H. For stilbene molecular systems, the peak of two-photon absorption (TPA) observed in the simulated spectra should be attributed to two transitions that are contributed by two excited states with similar energy. In the case of derivatives, such a transition is separated by energy, and two TPA peaks can be clearly observed (derivatives containing NO2 and NMe2 groups have two TPA peaks), where the magnitude of the separation is directly related to the intensity of the peripheral group. In addition, the S1 state is the intermediate state in the TPA transitions to both of the final excited states.