Multifunctional Schiff base ligands from 5,6-dinitro-1H-indene-1,3(2H)-dione with aniline derevitives (Scheme 1) were synthesized. These Schiff base compounds have been characterized by C, H, N elemental analysis, FT-IR, and 1H NMR spectroscopy. The structural and electronic properties of para- substituted phenyl have been investigated theoretically by performing semi-empirical molecular orbital theory at the level of PM3 of theory. The optimized structures, relative binding energies, atomic charges, position of HOMO and LUMO of the molecules are obtained.
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