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• W2077123224 endingPage "4976" @default.
• W2077123224 startingPage "4963" @default.
• W2077123224 abstract "High-spin (hs) ferric heme centers occur in the catalytic or redox cycles of many metalloproteins and exhibit very complicated magnetic circular dichroism (MCD) and UV-vis absorption spectra. Therefore, detailed assignments of the MCD spectra of these species are missing. In this study, the electronic spectra (MCD and UV-vis) of the five-coordinate hs ferric model complex [Fe(TPP)(Cl)] are analyzed and assigned for the first time. A correlated fit of the absorption and low-temperature MCD spectra of [Fe(TPP)(Cl)] lead to the identification of at least 20 different electronic transitions. The assignments of these spectra are based on the following: (a) variable temperature and variable field saturation data, (b) time-dependent density functional theory calculations, (c) MCD pseudo A-terms, and (d) correlation to resonance Raman (rRaman) data to validate the assignments. From these results, a number of puzzling questions about the electronic spectra of [Fe(TPP)(Cl)] are answered. The Soret band in [Fe(TPP)(Cl)] is split into three components because one of its components is mixed with the porphyrin A2u72-->Eg82/83 (pi-->pi*) transition. The broad, intense absorption feature at higher energy from the Soret band is due to one of the Soret components and a mixed sigma and pi chloro to iron CT transition. The high-temperature MCD data allow for the identification of the Q v band at 20 202 cm(-1), which corresponds to the C-term feature at 20 150 cm(-1). Q is not observed but can be localized by correlation to rRaman data published before. Finally, the low energy absorption band around 650 nm is assigned to two P-->Fe charge transfer transitions, one being the long sought after A1u(HOMO)-->d pi transition." @default.
• W2077123224 created "2016-06-24" @default.
• W2077123224 creator A5011061327 @default.
• W2077123224 creator A5086045312 @default.
• W2077123224 date "2008-04-25" @default.
• W2077123224 modified "2023-09-26" @default.
• W2077123224 title "Detailed Assignment of the Magnetic Circular Dichroism and UV−vis Spectra of Five-Coordinate High-Spin Ferric [Fe(TPP)(Cl)]" @default.
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• W2077123224 doi "https://doi.org/10.1021/ic8002838" @default.
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• W2077123224 hasPublicationYear "2008" @default.
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