title: Prediction of high-frequency electron paramagnetic resonance spectra of spin S = 3/2, 5/2 systems.
abstract: By the use of the universal EPR simulation program created by the author, spin S = 3/2 and S = 5/2 systems are studied and their simulated EPR spectra at high frequencies (Q-band for 35 GHz and W-band for 95 GHz) are presented here. The mononuclear Fe3+ in rubredoxin, isolated from Pseudomonas oleovorans (which is an S = 5/2 system with D = 1.76 cm-1 and E/D = 0.28), is extensively studied by EPR spectrum simulation at the Q-band, W-band, and "Z"-band. The molybdenum- and iron-containing protein (MoFe protein), which has g values at g = 4.32, 3.65, and 2.01 (S = 3/2, D = 6.0 cm-1, and E/D = 0.055) at the X-band, is also studied by EPR spectrum simulation at high frequencies.
authors.affiliation: Department of Chemistry, University of Wisconsin-Milwaukee 53201, USA.
authors.forename: H
authors.initials: H
authors.lastname: Wu
mesh_terms: D003196:Computer Graphics; D003198:Computer Simulation; D004578:Electron Spin Resonance Spectroscopy; D007501:Iron / Q000737:chemistry; D008956:Models, Chemical; D015394:Molecular Structure; D008982:Molybdenum / Q000737:chemistry; D011549:Pseudomonas / Q000737:chemistry; D012416:Rubredoxins / Q000737:chemistry
chemical_list: D012416:Rubredoxins; D008982:Molybdenum; D007501:Iron