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

Authors : Guventurk UGURLU

Pages : 63-68

Doi:10.55549/epstem.1055601

View : 19 | Download : 5

Publication Date : 2021-12-31

Article Type : Research Paper

Abstract :In this study, the geometry optimization of Chalcone insert ignore into journalissuearticles values(E);-3-insert ignore into journalissuearticles values(Furan-2-yl);-1-Phenylprop-2-en-1-one molecule was performed at Density Functional Theory insert ignore into journalissuearticles values(DFT); with Becke-3-Lee-Yang-Parr insert ignore into journalissuearticles values(B3LYP); the hybrid functional using the 6-311++Ginsert ignore into journalissuearticles values(d,p); basis set in the gas phase. The highest occupied molecular orbital insert ignore into journalissuearticles values(HOMO); energy, the lowest unoccupied molecular orbital insert ignore into journalissuearticles values(LUMO); energy, the polarizability insert ignore into journalissuearticles values(α);, and hyperpolarizability insert ignore into journalissuearticles values(β); values of title molecule were calculated DFT/B3LYP/6-311++Ginsert ignore into journalissuearticles values(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, 6-31Ginsert ignore into journalissuearticles values(d); and 6-311+insert ignore into journalissuearticles values(2d,p); and the calculated 1H and 13C NMR values were compared with the experimental values in the literature. The equilibrium state insert ignore into journalissuearticles values(ground state); dipole moment values of the molecule were calculated as 3.33 Debye by B3LYP/6-311++ Ginsert ignore into journalissuearticles values(d,p); method. The electronic energy, dipole moment, polarizability and hyperpolarizability of the title molecule are analyzed and reported. The calculated geometric parameters insert ignore into journalissuearticles values(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.
Keywords : Chalcone E, 3 Furan 2 yl, 1 Phenylprop 2 en 1 one, Dipole moment, HOMO, LUMO, Polarizability