Nonlinear Optical Properties of Novel Mono-O-Hydroxy Bidentate Schiff Base: Quantum Chemical Calculations

The semiempirical AM1 SCF method is used to study the first static hyperpolarizabilities β of some novel mono-O-Hydroxy bidentate Schiff base in which electron donating (D) and electron accepting (A) groups were introduced on either side of the Schiff base ring system. Geometries of all molecules were optimized at the semiempirical AM1. The first static hyperpolarizabilities of these molecules were calculated using Hyperchem package. To understand this phenomenon in the context of molecular orbital picture, we examined the molecular HOMO and molecular LUMO generated via Hyperchem. The study reveals that the mono-O-Hydroxy bidentate Schiff bases have large β values and hence in general may have potential applications in the development of nonlinear optical materials.