Iterative computer analysis of complex dynamic EPR bandshapes. Fast motional region

Nonlinear-Least-Squares Analysis of Slow-Motion EPR Spectra in One and Two Dimensions Using a Modified Levenberg–Marquardt Algorithm

“…Thus, the appearance of large correlations amongst fitting parameters can be a tionally narrowed spectra have been available for some time (49)(50)(51)(52), such an approach had been prohibitive for slow-useful diagnostic for identifying such cases and determining the intrinsic resolution of the data with respect to the model motion spectra because of the much larger computational burden involved. Critical steps in the extension of such meth-parameters, as we now illustrate.…”

Structure and dynamics of radicalized hydrocarbon derivatives included in perhydrotriphenylene single crystals

“…Since the transition lines partially overlap it is essential to resort to a best-fit procedure to obtain the values of the spectral parameters. 5, 17 The adjustable parameters are the centre of the spectrum, the hf splittings and the coefficients of the line width expression (2). The theoretical expressions of the line width coefficients are related to the different molecular dynamic processes, the rotation of the radical inside the channel and its conformational oscillations.…”

Guest–guest interactions in urea inclusion compounds †

“…Since the transition lines were partially overlapping we resorted to a best-fitting procedure to obtain the values of the hf splittings and the linewidth coefficients. 3, 13 The latter values were determined by the molecular dynamical processes. In particular, the principal contribution to B α arises from the molecular rotation which modulates the dipolar interaction of the αproton.…”