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- W4285397938 abstract "The electronic structures, and, particularly, the nature of the HOMO in a series of the low-spin PcFeL 2 , PcFeL′L″, and [PcFeX 2 ] 2- iron(II) phthalocyanine complexes were probed by electrochemical, spectroelectrochemical and chemical oxidation approaches and complimented by MCD spectroscopy as well as theoretical (DFT and TDDFT) studies. In general, energies of the metal-centered occupied orbitals in the various six-coordinate iron phthalocyanine complexes correlate well with Lever’s electrochemical parameter, E L , and intercross the phthalocyanine-centered a 1u orbital in several compounds with moderate-to-strong p-accepting axial ligands. In these cases, an oxidation of the phthalocyanine macrocycle (Pc(2-)/Pc(1-)) rather than the central metal ion (Fe(II)/Fe(III)) was theoretically predicted and experimentally confirmed. The experimentally derived using MCD spectroscopy or theoretically predicted using TDDFT calculations energy of the MLCT1 transition (d π →Pc(π*)) on iron(II) phthalocyanines also follows the trend expected for the E L properties of the axial ligands." @default.
- W4285397938 created "2022-07-14" @default.
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- W4285397938 date "2022-07-07" @default.
- W4285397938 modified "2023-09-25" @default.
- W4285397938 title "Application of Lever’s Electrochemical E<sub>L</sub> Parameters Scale Toward Fe(II)/Fe(III) Versus Pc(2-)/Pc(1-) Oxidation Process Crossover Point in Axially Coordinated Iron(II) Phthalocyanine Complexes and Its Relation to the MLCT1 Energy Derived from MCD Spectroscopy" @default.
- W4285397938 doi "https://doi.org/10.1149/ma2022-0114966mtgabs" @default.
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