This work describes a DFT level theoretical quantum study using the B3LYP functional with the Lanl2TZ(f)/6-31G* basis set to calculate parameters including the bond distances and angles, electronic configurations, interaction energies, and vibrational frequencies of FeTClTAA (iron-tetrachloro-tetraaza[14]annulene), FeTOHTAA (iron-tetrahydroxy-tetraaza[14]annulene), FeTOCHTAA (iron- tetramethoxy-tetraaza[14]annulene), FeTNHTAA (iron-tetraamino-tetraaza[14]annulene), and FeTNOTAA (iron-tetranitro-tetraaza[14]annulene) complexes, as well as their different spin multiplicities. The calculations showed that the complexes were most stable in the triplet spin state (S = 1), while, after interaction with carbon monoxide, the singlet state was most stable. The reactivity of the complexes was evaluated using HOMO-LUMO gap calculations. Parameter correlations were performed in order to identify the best complex for back bonding (3d Fe → 2p C and 3d Fe → 2p C) with carbon monoxide, and the degree of back bonding increased in the order: FeTNOTAA < FeTClTAA < FeTOHTAA < FeTOCHTAA < FeTNHTAA.
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