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Computational characterization of (E)-N-(3-bromo-4-fluorobenzylidene)-4-nitrobenzenamine compound
unpublished
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Schiff bases are aldehyde-or ketone-like compounds in which the carbonyl group is replaced by an imine or azomethine group. In this work, (E)-N-(3-bromo-4-fluorobenzylidene)-4-nitrobenzenamine have been synthesized and characterized by IR, 1 H and 13 C NMR spectral studies. Density functional theory (DFT) has been used to optimize geometrical parameters, atomic charges, vibrational wavenumbers and intensity of vibrational bands. The molecular properties HOMO-LUMO, NBO were calculated using
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