Theoretical study of the mixed π-conjugated bridge effect on the nonlinear optical properties of corannulene derivative.

A new series of corannulene derivatives with two mixed π-conjugated bridge have been theoretically designed and investigated by means of density functional theory. It is found that all molecules exhibit large energy gaps. The holes and electrons analysis show that charge transfer from long-chain connected with NH to long-chain connected with NO. The small transition energy brings corannulene derivatives larger first hyperpolarizabilities. Furthermore, the polarization scan of the hyper-Rayleigh scattering (HRS) intensity indicates that all studied compounds belong to dipolar characteristic. The results indicate that employing two mixed π-conjugated bridge can significantly increase the first hyperpolarizability.