Density functional theory calculations on (2e)-3-(3-bromo-4-methoxypheny1)-1-(pyridin-2-Y1) prop-2-en-1-one

32nd International Physics Congress of Turkish-Physical-Society (TPS) -- SEP 06-09, 2016 -- Bodrum, TURKEY
In this paper, quantum chemical calculations of (2e)-3-(3-Bromo-4-methoxyphenyl)-1-(pyridin-2-yl)-prop-2-en1-one were performed by using B3LYP and CAMB3LYP levels of density functional theory (DFT) with 6-31 1++G(d, p) basis set. Geometric parameters of the title molecule in the ground state were found to be in good agreement with experimental data. C-13 and H-1 NMR chemical shifts were calculated within GIAO approach which is one of the most common approaches. The frontier molecular orbitals (HOMO and LUMO) were simulated by the same levels. Nonlinear optical parameters (NLO) were also evaluated by determining of dipole moment, polarizability and first hyperpolarizability. All of calculations were carried out Gaussian 09 package program.