THE SPECTROSCOPIC ANALYSIS OF 2,4`-DIBROMOACETOPHENONE MOLECULEBY USING QUANTUM CHEMICAL CALCULATIONS

Authors : Etem KOSE

Pages : 677-702

Doi:10.18038/aubtda.267115

View : 11 | Download : 11

Publication Date : 2016-12-01

Article Type : Research Paper

Abstract :A spectroscopic investigation, used quantum chemical calculations, of 2,4`-dibromoacetophenone insert ignore into journalissuearticles values(2,4`-DBrA); molecule have been obtained in this paper. The calculations were supported the experimental results by IR, 1 H and 13 C NMR techniques. Geometrical parameters and optimized energies of 2,4`-DBrA molecule were performed by density functional theory insert ignore into journalissuearticles values(DFT); B3LYP method 6-311++Ginsert ignore into journalissuearticles values(d,p); basis sets. After the geometry optimization of 2,4`-DBrA the vibrational spectra were obtained for this structure. The fundamental vibrations were assigned to base on potential energy distribution insert ignore into journalissuearticles values(PED); of the vibrational modes by using VEDA 4 insert ignore into journalissuearticles values(Vibrational Energy Distribution Analysis); program. Density of states for total insert ignore into journalissuearticles values(TDOS);, partial insert ignore into journalissuearticles values(PDOS); and also overlap population insert ignore into journalissuearticles values(OPDOS); analysis were obtained. 1 H and 13 C NMR chemical shifts were recorded by using the gauge-invariant atomic orbital insert ignore into journalissuearticles values(GIAO); method. Besides, electronic properties, such as HOMO and LUMO energies, were performed by time-dependent density functional theory insert ignore into journalissuearticles values(TD-DFT);. Also, molecular electrostatic potential surface insert ignore into journalissuearticles values(MEPs); and thermodynamic properties were calculated for title molecule. The results are showed consistent with the obtained experimental results.
Keywords : 2 4` dibromoacetophenone, DFT, FT IR, NMR, MEPs