Two-photon absorption properties of star-shaped compounds based on 1,3,5-triazine and 1,3,5-trisubstituted benzene

摘要

The one-photon absorption and two-photon absorption properties of 1,3,5-triazine and 1,3,5-trisubstituted benzene derivatives have been theoretically investigated by means of density functional theory B3LYP level and ZINDO-SOS method. The calculated results indicate that for a star-shaped molecule, if the peripheral groups with electron-accepting capability, the electron-donating or electron-withdrawing core has an important affect on the magnitude of the two-photon absorption cross section. In this paper, the two-photon absorption cross section for the molecule with an electron-donor core is 339.9 * 10~(-50) cm~4 s/photon, which is larger than that of the molecule with an electron-acceptor core (40.3 * 10~(-50) cm~4 s/photon) by one order of magnitude.