Chalcone derivatives with strong nonlinear optical activity

In this quantum chemical investigation, first-principles calculations based on density functional theory are successfully employed to calculate and analyse in detail the electrical properties (dipole moment, polarizability, and first hyperpolarizabilities) of seven chalcone-based derivatives using five DFT functionals (B3LYP, PBE0, ωB97X-D, CAM-B3LYP, and M06-2X). The variations of (hyper)polarizability as a function of the chalcone structures are consistent among the different levels, facilitating the deduction of structure–property relationships. The properties have been calculated and extensively analyzed to highlight nonlinear optical activity. The obtained results show a high total first hyperpolarizability \({\beta }_{\text{tot}}\) ${\beta }_{\text{tot}}$ up to 5766 a.u. and low energy gap \({E}_{\text{g}}\) $E_{\text{g}}$ less than 2.15 eV. An inverse relationship has been obtained between the \({\beta }_{\text{tot}}\) ${\beta }_{\text{tot}}$ and \({E}_{\text{g}}\) $E_{\text{g}}$ . This quantum chemical exploration of chalcones with high hyperpolarizabilities will provide more insights into exploring novel nonlinear optical materials and progressing in technologies that rely on manipulating and controlling light for various purposes, such as optical signal processing, photonic devices, and photorefractive devices.