Photoluminescence and density functional theory analysis of novel NLO chalcone single crystal

Abstract

(2E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(3-Bromo-4-Fluorophenyl)prop-2-en-1-One, A novel nonlinear optical single crystal has been grown and characterized using different characterization techniques. The Photoluminescence analysis carried out for the sample revealed the green emission property of the crystal. The computational investigation of the molecule was carried out through DFT method and the values of HOMO, LUMO and their energy gap was determined. The values of global chemical reactivity descriptors such as chemical hardness (η), global softness (σ), electrophilicity (ω), Ionization Potential (I), chemical potential (µ) has been calculated. The molecular electrostatic potential (MEP) map which identifies the potential sites for electrophilic and nucleophilic attack in the molecule was determined. The NLO parameters such as molecular polarizability (α), Dipole moment (µ) and First order hyperpolarizability (β) of the molecule was theoretically calculated using density functional theory.