title: [Spin-dependent electronic structure near the iron atom in rubredoxin].
abstract: The fine structure of X-ray absorption spectrum of Fe in rubredoxin was interpreted on the basis of the multiple scattering theory and the results of calculations of the self-consistent potential. For biological molecules, such calculations were made for the first time. It was found that the Fe-S interaction is the main factor, which determines the electronic structure of the protein active center. The changes in spectrum shape are mostly due to the spin configuration of 3d-electrons. It was shown that the dipole transition element significantly changes near the absorption edge; therefore, it is impossible to determine the distribution of unoccupied electronic p-states directly from experiment. However, the results of calculations obtained in this work are consistent with the corresponding experimental data, indicating the adequacy of the calculated densities of free electronic states.
authors.affiliation: Physical Department, Rostov State University, Rostov, Russia.
authors.forename: G E
authors.initials: GE
authors.lastname: Ialovega
authors.forename: G Iu
authors.initials: GIu
authors.lastname: Smolentsev
authors.forename: A P
authors.initials: AP
authors.lastname: Kovtun
authors.forename: A V
authors.initials: AV
authors.lastname: Soldatov
authors.forename: S
authors.initials: S
authors.lastname: Della-Longa
authors.forename: A
authors.initials: A
authors.lastname: Kongiu-Castellano
mesh_terms: D004577:Electron Probe Microanalysis; D004583:Electrons; D007501:Iron / Q000737:chemistry*; D012416:Rubredoxins / Q000737:chemistry*
chemical_list: D012416:Rubredoxins; D007501:Iron