New monomeric mixed-ligand complex of iron(III)-3-chloropyridine: Synthesis, structure, luminescence, electrochemical and magnetic properties

•Synthesis and characterized the monomeric iron(III) complex with high spin state.•Electrochemical measurement of iron complex display quasi reversible redox wave.•It observed the paramagnetic nature at RT by VSM and EPR measurements.•The theoretical calculation to determine the electronic, magnetic and optical properties.•It shows numerous interesting such as structures, optical and magnetic properties. The monomeric aquobis(3-chloropyridine)tri(chloro)iron(III) 3-chloropyridine complex, [FeIII(3-Clpy)2(H2O)Cl3]·3-Clpy is synthesized and characterized using spectroscopic techniques, single crystal X-ray diffraction, magnetic susceptibility and cyclic voltammetry techniques. The structural and spectroscopic features help to identify the formation of the mixed-ligand high spin complex. The theoretical calculation to determine the electronic, magnetic and optical properties were performed by Density Functional Theory using VASP calculation. The variable temperature magnetic susceptibility indicates the presence of a paramagnetic iron(III) center in the complex. Electrochemical studies of the complex with cyclic voltammetry showed cathodic peaks corresponding to a FeIII to FeII reduction. To the best of our knowledge, this is the first report on the synthesis and characterization of monomeric iron(III)-3-chloropyridine complex. We first time report the results on structural, optical, redox and magnetic properties of monomeric aquobis(3-chloropyridine)tri(chloro)iron(III) 3-chloropyridine complex [Display omitted] .