Characterization of an Inclusion Complex of 5,10,15,20-Tetrakis(4-sulfonatophenyl)-porphinato Iron and an O-Methylated β-Cyclodextrin Dimer Having a Pyridine Linker and Its Related Complexes in Aqueous Solution

The structure of a carbon monoxide adduct (CO-hemoCD) of a 1:1 complex of 5,10,15,20-tetrakis(4-sulfonatophenyl)porphinato iron(II) (Fe(II)TPPS) and an O-methylated β-cyclodextrin dimer having a pyridine linker (1) has been determined by means of NMR spectroscopy and molecular mechanics (MM) calculation. The results indicate the structure as that the sulfonatophenyl groups at the 5- and 15-positions of Fe(II)TPPS are incorporated into two cyclodextrin cavities of 1 to form a 1:1 inclusion complex (hemoCD), whose Fe(II) center is coordinated by a carbon monoxide (CO) molecule. CO-hemoCD possesses a C _2v symmetrical nature that is supported by MM calculation. The energy minimized structure of CO-hemoCD suggests that the CO–Fe(II) part is significantly covered by two cyclodextrin moieties resulting in a cage effect in CO binding phenomenon. Other spectroscopic results of relating complexes also support the structure of hemoCD deduced from the results concerning CO-hemoCD.