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Automatic fitting to 'powder' EPR spectra of coupled paramagnetic species employing Feynman's theorem
Linköpings universitet, Tekniska högskolan. Linköpings universitet, Institutionen för fysik, kemi och biologi, Kemisk Fysik.
Linköpings universitet, Hälsouniversitetet. Linköpings universitet, Institutionen för medicin och hälsa, Medicinsk radiofysik.
Laboratoire de Chimie Physique, UPMC and CNRS, 75005 Paris, France.
Department of Applied Chemistry, Graduate School of Engineering, Hiroshima University, Higashi-Hiroshima 739-8527, Japan.
2006 (engelsk)Inngår i: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, E-ISSN 1873-3557, Vol. 63, nr 4, s. 830-835Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

A previous automatic fitting procedure of EPR spectra has been extended with the purpose to characterise coupled paramagnetic complexes in powders and frozen solutions. The theoretical EPR spectra were obtained by matrix diagonalization of a general spin Hamiltonian. A least-squares fitting procedure using analytical derivatives of the calculated spectrum with respect to the spectroscopic, fine structure, nuclear quadrupole, electron-electron, and hyperfine coupling tensors was used to refine those parameters. The powder spectra of matrix isolated CF3 and RCF2CF2 radicals, previously measured at low temperature, were reanalysed with this method. A theoretically modeled complex consisting of a Cu2+ ion, featuring an axially symmetric g-tensor and 63Cu hyperfine structure anisotropy, and a free radical located at different orientations, with respect to the symmetry axis of the Cu2+ ion, was examined in order to investigate the possibility to recover the magnetic parameters of the separate units and the magnetic couplings between them. © 2005 Elsevier B.V. All right reserved.

sted, utgiver, år, opplag, sider
2006. Vol. 63, nr 4, s. 830-835
Emneord [en]
Automatic fitting procedure, EPR spectra, Fluorocarbon radicals, Frozen solutions
HSV kategori
Identifikatorer
URN: urn:nbn:se:liu:diva-50266DOI: 10.1016/j.saa.2005.10.011OAI: oai:DiVA.org:liu-50266DiVA, id: diva2:271162
Tilgjengelig fra: 2009-10-11 Laget: 2009-10-11 Sist oppdatert: 2017-12-12

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Lund, AndersGustafsson, Håkan

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