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

Year 2016, Volume: 17 Issue: 4, 677 - 702, 01.12.2016

Etem Kose

https://doi.org/10.18038/aubtda.267115

Cited By: 1

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.

Keywords

2.4'-dibromoacetophenone, DFT, FT-IR, NMR, MEPs

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