Preparation, Characterization And Theoretical Study Of Aromatic Fluorine-containing Compounds

The synthesis of 5-nitro-1,3-difluorinbenzene and the relevant quamtum chemistry theoretical studies on reaction mechanism were carry out in this paper. The title compound was synthesized originally from 4-amino-1,3-difluorinbenzene with acylation, nitration, deacylation and diazotization processes. The reaction parameters, including reaction temperature, time and solvents were investigated and the obtained intermediates and product have been characterized by ~1H-NMR, UV Spectrum, Raman Spectrum and TG-DTA. The transition states and reaction pathway were carry out and were verified by the frequency analysis and intrinsic reaction coordinate (IRC), which revealed the possible reaction mechanism. For further, the geometrical parameters, charge distributions, front molecular orbits and standard thermodynamic of the reactants, products, intermediates and transition states have been to investigated, employing by Density Functional Theory (DFT) method at B3LYP/6-311g** level.