Synthesis, catalytic and biological activities and computational study of Fe(III) solvent-ligated complexes having B(Ph)4 as counter anion

Fe(III) complexes of general formulae [FeIII(CH3CN)6][B(Ph)4]3 (1) and [FeIII(C2H5CN)6][B(Ph)4]3 (2) were synthesized by a direct reaction of FeCl3 and Ag(B(Ph)4) in acetonitrile and propionitrile, respectively. The complexes were characterized in the solid state and in solution. The complexes were used as catalysts for the oxidation of aniline and its derivatives. Complex 1 has better activity than complex 2, with product yield reaching 60%. The Fe(III) complexes exhibit good antibacterial and antifungal activities. The molecular geometries of the prepared iron(III) complexes were examined using density functional theory calculations at the B3LYP/6-31G(d) level of theory and the results obtained are in good agreement with experimental data.