In vitro biological, catalytic, and DFT studies of some iron(III) N-ligated complexes

Fe(III) complexes, [Fe(CH 3 CN) 6 ][X] 3 and [Fe(CH 3 CH 2 CN) 6 ][X] 3 (where X: counter anion = B{C 6 H 3 (m-CF 3 ) 2 } 4 ) − and B(C 6 F 5 ) 4 − ) have been synthesized by the reaction of FeCl 3 with Ag[B(X) 4 ]. Full characterization for the complexes has been done in solution and in the solid state. The complexes are obtained in good yields and are moderately sensitive to air. All complexes have been used as catalysts for aniline oxidation with yields up to 62%, in which azobenzene is the only product. Furthermore, they exhibit good antimicrobial properties. The Fe(III) complexes molecular geometries have been studied using DFT calculations at the B3LYP/6-31G(d) and B3LYP/6-31+G(d, p) levels of theory and obtained results are in agreement with the experimental data.