Synthesis and Characterization of Novel Chalcone with good Nonlinear Optical Properties

In this combined experimental and theoretical research, we report the synthesis, characterization, and quantum chemical investigation of optical and electrical properties of novel chalcone. The properties were studied using density functional theory method at the B3LYP, PBE0, BVP86, HCTH, and MPW1PW91 functionals. The relationship between the nonlinear optical properties and the energy gap has been taken into account. High total first hyperpolarizability \(\:{\beta\:}_{\text{t}\text{o}\text{t}}\) ${\beta }_{\text{tot}}$ up to 4230.65 a.u. and low energy gap \(\:{E}_{\text{g}}\) $E_{\text{g}}$ less than 2.60 eV closed to the experimental one have been obtained. The properties have extensively discussed the structure-property relationship to provide appropriate information for the design of novel chalcone-based materials for nonlinear optical applications. The new study urges researchers to focus on the future advancement of nonlinear optics.