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Two new ferrocenylsubphthalocyanine dyads with ferrocenylmethoxide (2) and ferrocenecarboxylate (3) substituents directly attached to the subphthalocyanine ligand via the axial position have been prepared and characterized using NMR, UV-vis, and magnetic circular dichroism (MCD) spectroscopies as well as X-ray crystallography. The redox properties of the ferrocenyl-containing dyads 2 and 3 were investigated using the cyclic voltammetry (CV) approach and compared to those of the parent subphthalocyanine 1. CV data reveal that the first reversible oxidation is ferrocene-centered, while the second oxidation and the first reduction are localized on the subphthalocyanine ligand. The electronic structures and nature of the optical bands observed in the UV-vis and MCD spectra of all target compounds were investigated by a density functional theory polarized continuum model (DFT-PCM) and time-dependent (TD)DFT-PCM approaches. It has been found that in both dyads the highest occupied molecular orbital (HOMO) to HOMO-2 are ferrocene-centered molecular orbitals, while HOMO-3 as well as lowest unoccupied molecular orbital (LUMO) and LUMO+1 are localized on the subphthalocyanine ligand. TDDFT-PCM data on complexes 1-3 are consistent with the experimental observations, which indicate the dominance of pi-pi* transitions in the UV-vis spectra of 1-3. The excited-state dynamics of the dyads 2 and 3 were investigated using time-correlated single photon counting, which indicates that fluorescence quenching is more efficient in dyad 3 compared to dyad 2. These fluorescence lifetime measurements were interpreted on the basis of DFT-PCM calculations.
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Iron Catalysis in Organic Synthesis | Chemical Reviews,
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