Density Functional Theory Studies of Structural Nonlinear Optic and Electronic Properties of Chalcone (E)-3-(Furan-2-Yl)-1-Phenylprop-2-en-1-one Molecule

Abstract

In this study, the geometry optimization of Chalcone (E)-3-(Furan-2-yl)-1-Phenylprop-2-en-1-one molecule was performed at Density Functional Theory (DFT) with Becke-3-Lee-Yang-Parr (B3LYP) the hybrid functional using the 6-311++G(d,p) basis set in the gas phase. The highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy, the polarizability (α), and hyperpolarizability (β) values of title molecule were calculated DFT/B3LYP/6-311++G(d,p) method in the ground sate. The 1H and 13C NMR spectroscopy values of the molecule were calculated at DFT/B3LYP method using dıfferent basis sets such as 6-31G, 6-31+G, 6-31G(d) and 6-311+(2d,p) and the calculated 1H and 13C NMR values were compared with the experimental values in the literature. The equilibrium state (ground state) dipole moment values of the molecule were calculated as 3.33 Debye by B3LYP/6-311++ G(d,p) method. The electronic energy, dipole moment, polarizability and hyperpolarizability of the title molecule are analyzed and reported. The calculated geometric parameters (bond lengths and bond-dihedral angles) of the molecule were compared with the experimental values in the literature and they were found to be in good agreement The approximate geometry of the molecules in three dimensions was drawn in the GaussView 5.0 molecular imaging program, and all theoretical calculations were used with the Gaussian 09W package program.