DFT study of third-order nonlinear susceptibility of a chalcone crystal

Abstract The linear and nonlinear properties of a new chalcone derivative, (2E)-3-(3-methylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one (3MPNP), have been investigated using an iterative electrostatic embedding scheme and density functional theory (DFT) methods with standard (B3LYP) and long-range corrected (CAM-B3LYP) functionals. There is a marked influence of electrostatic embedding on the dipole moment and second hyperpolarizability of the 3MPNP molecules in crystalline phase. CAM-B3LYP estimations of linear and nonlinear macroscopic quantities are in concordance with the available experimental results.