Experimental and computational studies on the structure and properties of a novel low-spin iron(III) macrocyclic complex

Synthesis of a new iron(III) metalloporphyrin complex is achieved. Molecular structure, supramolecular assembly and physico-chemical properties have been explored by means of experiments and computational tools. The mean equatorial distance between the iron(III) metal center and N-pyrrolic nitrogens is appropriate for a low-spin (S = 1/2) derivative. Magnetic data confirm the low-spin state (S = 1/2) of our ferric derivative. The planarity of the porphyrin macrocycle is confirmed by the shift of the value of the half potential E-1/2[Fe(III)/Fe(II)] of (I) toward more negative value in the cyclic voltammogram. Metal-ligand interactions has been also described via natural bond orbital analysis.