Multifrequency high-field EPR study of binudear Mn(III)Mo(IV) complexes

Journal of Physical Chemistry B

Volumn 102, Issue 50, 1998, Pages 10391-10398

  Policar, Clotilde ^a,c   Knüpling, Moritz ^a,b   Frapart, Yves Michel ^c,d   Un, Sun ^a  

^a CEA SACLAY   (France)

^b FREIE UNIVERSITÄT BERLIN   (Germany)

^c CNRS   (France)

^d LUND UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001243485     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

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46. The fatting procedure started with the generation of 500 random starting points. These initial points were centered about the approximate g value corresponding to the center of the spectrum and 210 and 410 MHz for the two hyperfine couplings. The random starting points were distributed over a range of ±0.03 for G and ± 50 MHz for both hyperfine couplings. The resulting 500 minimized sets were sorted according to the RMS residual and the 50 best were retained and analyzed. In all cases, these 50 represented a single consistent set of the nine spin parameters. The spin parameters were further refined by a separate fitting of the 9 GHz data. Five hundred random starting points were generated centered about the mean value of the set of 50 best parameters. To ensure consistency between the 9 and 285 GHz data, a final round of minimization was carried out on the 285 GHz data using the 9 GHz refined estimates. For the high-field spectra, regions that contains large contribution from Mn(II) were excluded from the rms calculation. These regions did not contribute to the minimization.
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