title: Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties.
abstract: Recently developed theoretical methods to predict EPR and Mössbauer parameters open the way for close interactions between theorists and experimentalists to elucidate the geometric and electronic structures of metalloenzymes and model complexes and to obtain insight into their reactive properties. Spectral calculations (g-values, hyperfine couplings, zero-field splittings, isomer shifts and quadrupole splittings) are also a means to validate theoretical approaches and therefore complement the prediction of geometries, reaction energies and transition states.
authors.affiliation: Max-Planck Institut für Strahlenchemie, Stiftstr. 34-36, D-45470 Mülheim an der Ruhr, Germany. neese@mpi-muelheim.mpg.de
authors.forename: Frank
authors.initials: F
authors.lastname: Neese
mesh_terms: D004578:Electron Spin Resonance Spectroscopy; D008667:Metalloproteins / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D015204:Spectroscopy, Mossbauer; D013057:Spectrum Analysis / Q000379:methods*
chemical_list: D008667:Metalloproteins