Investigation of Spectroscopic and Electronic Properties of 5-Bromo-1,2,3-Trimethoxybenzene Molecule

Authors : İsrafil ŞEN, Hanifi KEBİROGLU, Bayram GÜNDÜZ

Pages : 73-76

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Publication Date : 2019-12-16

Article Type : Research Paper

Abstract :In this thesis, the optimization of 5-Bromo-1,2,3-Trımethoxybenzene molecule was done by using the DFT method. After optimization, with the same basis set we have calculated Nuclear Magnetic Resonances insert ignore into journalissuearticles values(NMR); Highest Occupied Molecular Orbital insert ignore into journalissuearticles values(HOMO); and Lowest Unoccupied Molecular Orbital insert ignore into journalissuearticles values(LUMO); of the molecules that considered in this thesis. The 5-Bromo-1, 2, 3-Trımethoxybenzene compound which is considered here in this thesis was studied at B3LYP/6-311G insert ignore into journalissuearticles values(d); level. Fourier Transform Infrared insert ignore into journalissuearticles values(FTIR); calculations also have been done and our results were compared with the available data in literature.
Keywords : Optimization, NMR, HOMO, LUMO, DFT