Abstract
The geometry and the electronic structure of iron porphyrinate complexes with various heterocyclic molecules in the fifth coordination position and a CO molecule in the sixth position were studied by density functional theory calculations. In the series of complexes with furan, imidazole, and pyrimidine, the bond between the Fe atom and CO is weakened due to the decrease in the overlap of the corresponding AOs.
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Krasnov, P.O., Kuzubov, A.A., Romanova, T.A. et al. Effect of the Heterocyclic Ligand in Iron Porphyrinate Complex on the Strength of the Bond Between Iron and CO Molecule. Russian Journal of Coordination Chemistry 30, 634–638 (2004). https://doi.org/10.1023/B:RUCO.0000040723.86642.1c
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DOI: https://doi.org/10.1023/B:RUCO.0000040723.86642.1c