Theoretical investigation of nonlinear optical properties of functionalized corannulene with B and N atoms

The effect of boron and nitrogen substitution on electronic properties of corannulene has been investigated employing the density functional theory (DFT) and time-dependent density functional theory (TD-DFT). We have replaced one to five carbon atoms in bridge position of corannulene by boron and nitrogen atoms. The electrooptical properties of pristine and hetero-substituted corannulene are studied theoretically. The HOMO-LUMO gaps of these structures are considerably narrowed due to the replacement. Also, the hetero-substitution on corannulene significantly causes the remarkable the first static hyperpolarizability (beta(0)) improvement in several structures.