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

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 (NMR) Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (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 (d) level. Fourier Transform Infrared (FTIR) calculations also have been done and our results were compared with the available data in literature.