Heterocyclic chalcone derivatives with D-π-A framing modulated electronic, linear and nonlinear optical properties as effective candidates for nonlinear optical applications

Polarizability and hyperpolarizability values from the theoretical studies provided evidence that the material can be employed as an efficient nonlinear optical (NLO) material. The z-scan analysis reveals a good value for third order susceptibilities (χ3) in order of 10−6 esu and the optical limiting behavior shows a low optical limiting threshold, indicating suitability for nonlinear optical applications. Quantum chemical calculations give additional information on molecular structures, frontier orbitals, and global reactivity indices, allowing for a deeper understanding of the chalcone's electronic structure and properties. NBO computation revealed that extended hyperconjugation and strong intermolecular interactions are important for their structural stability as well as their contribution to NLO responses. Large dipole moment values, small HOMO-LUMO gap and Molecular Electrostatic Potential (MEP) surface analysis are evidence of intermolecular charge transfer (ICT) occurring within the molecules. Based on our experimental and theoretical results, we can conclude that the compounds under consideration have potential in NLO applications such as optical limiting devices.