Abstract:

A spectroscopic investigation, used quantum chemical calculations, of 2,4'-dibromoacetophenone (2,4'-DBrA) molecule have been obtained in this paper. The calculations were supported the experimental results by IR, 1H and 13C NMR techniques. Geometrical parameters and optimized energies of 2,4'-DBrA molecule were performed by density functional theory (DFT) B3LYP method 6-311++G(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 (PED) of the vibrational modes by using VEDA 4 (Vibrational Energy Distribution Analysis) program. Density of states for total (TDOS), partial (PDOS) and also overlap population (OPDOS) analysis were obtained. 1H and 13C NMR chemical shifts were recorded by using the gauge-invariant atomic orbital (GIAO) method. Besides, electronic properties, such as HOMO and LUMO energies, were performed by time-dependent density functional theory (TD-DFT). Also, molecular electrostatic potential surface (MEPs) and thermodynamic properties were calculated for title molecule. The results are showed consistent with the obtained experimental results.

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