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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… Click to show full abstract
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.
Journal Title: Chemical Physics Letters
Year Published: 2018
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