On the potential as nonlinear optical material of a new chalcone derivative and its crystal and topological analysis

Abstract

We report a study of the structural and the linear and nonlinear optical and electrical properties of a new chalcone. Using the Møller-Plesset Perturbation and the Density Functional approaches, the dipole moment, linear polarizability and second hyperpolarizabilities were calculated in static and dynamic electric fields. The supermolecule approach was used to simulate the crystalline environment of our crystal and the linear refractive index. Lorentz local field correction factor and third order macroscopic susceptibility were calculated, and the effects of solvent media on the non-linear optical properties are also taken into account through the Polarizable Continuum Model. This chalcone is almost planar, except for slight rotations in its open-chain which allows electron delocalization. This is also confirmed by an intramolecular hydrogen bond formed between the carbonyl and amine groups. Interestingly, a good third order macroscopic susceptibility value of 13.31 × 10−22m2V−2 was calculated, which is even higher than those reported for related chalcone derivatives.