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Abstract
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.
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