DFT Quantum-chemical prediction of molecular structure of iron(VI) macrocyclic complex with phthalocyanine and two oxo ligands

The possibility of the existence of the unknown iron complex containing phthalocyanine and two oxygen atoms in the inner coordination sphere was predicted using DFT quantum chemical calculation (OPBE/TZVP and B3PW91/TZVP levels). The structural parameters, the ground state multiplicity, the NBO analysis results, and the standard thermodynamic parameters for complex formation (standard enthalpy [Formula: see text], entropy [Formula: see text] and Gibbs’s energy [Formula: see text] are represented.