کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1235746 968853 2006 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Automatic fitting to ‘powder’ EPR spectra of coupled paramagnetic species employing Feynman's theorem
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Automatic fitting to ‘powder’ EPR spectra of coupled paramagnetic species employing Feynman's theorem
چکیده انگلیسی

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.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 63, Issue 4, 13 March 2006, Pages 830–835
نویسندگان
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