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Updated: Jun 25, 2026

Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
A theoretical study of the magnetic circular dichroism spectrum for sulfite oxidase based on time-dependent density
Elizabeth Hernandez-Marin1, Michael Seth, Tom Ziegler
1Department of Chemistry, University of Calgary, Calgary, Alberta, Canada, T2N 1N4.
Abstract:
We present a theoretical study of the temperature-dependent magnetic circular dichroism (MCD) spectrum for complexes modeling the molybdoenzyme sulfite-oxidase (1) in its Mo(V) oxidation state. The theoretical study was based on a newly implemented time-dependent density functional method that takes into account first-order perturbations due to spin-orbit coupling and a constant magnetic field. It was possible, on the basis of the theoretical calculations, to give a full assignment of the MCD spectrum for 1 and interpret the C term of each band in the experimental MCD spectrum in terms of spin-orbit couplings between specific excited states and between excited states and the ground state.
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