New Fe(III) complex with 8-(4-chlorophenyl)-3-butyl-3H-imidazo[4′,5′:3,4]benzo[1,2-c]isoxazol-5-amine (5-AIBI) ligand: Synthesis, spectroscopic characterization and DFT calculations

Add time:07/23/2019    Source:sciencedirect.com

The new heterocyclic ligand 8-(4-chlorophenyl)-3-butyl-3H-imidazo[4′,5′:3,4]benzo [1,2-c]isoxazol-5-amine (5-AIBI) was synthesized from the reduction of 3-butyl-8-(4-chlorophenyl)-5-nitro-3H-imidazo[4′,5′:3,4]benzo[1,2-c]isoxazole in high yield. The coordination ability of the ligand with some cations was examined by spectrophotometric method at rt condition. Results showed that only the absorption spectra of the Fe3+–5-AIBI complex show a high redshift of the absorption maximum in the aqueous ethanol solution. The effect of pH on the absorption spectrum of the green iron–5-AIBI complex was also investigated. In addition, density functional theory (DFT) calculations are performed to provide the optimized geometries, structural parameters, calculated chemical shifts and vibrational frequencies of the investigated Fe(III) complex.

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