title: A theoretical study of the magnetic circular dichroism spectrum for sulfite oxidase based on time-dependent density functional theory.
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.
authors.affiliation: Department of Chemistry, University of Calgary, Calgary, Alberta, Canada, T2N 1N4.
authors.forename: Elizabeth
authors.initials: E
authors.lastname: Hernandez-Marin
authors.forename: Michael
authors.initials: M
authors.lastname: Seth
authors.forename: Tom
authors.initials: T
authors.lastname: Ziegler
mesh_terms: D002942:Circular Dichroism; D003198:Computer Simulation; D008280:Magnetics; D008956:Models, Chemical; D008982:Molybdenum / Q000737:chemistry / Q000378:metabolism; D010084:Oxidation-Reduction; D011789:Quantum Theory; D050876:Sulfite Oxidase / Q000737:chemistry* / Q000378:metabolism; D013696:Temperature; D013997:Time Factors
chemical_list: D008982:Molybdenum; D050876:Sulfite Oxidase