Abstract
Anisotropic EPR spectra of DPPH and its four derivatives in frozen solutions and glasses were obtained. By means of the method of least squares, the experimental spectral analysis was carried out and the parameters of the g-tensor and the hyperfine tensors for the α- and β-nitrogen atoms were found. The values of the isotropic hyperfine constants greatly differ from the parameters obtained for liquid solutions of the radicals. The theoretical spectral simulation shows that the angle between hyperfine tensor axes for α- and β-nitrogens is not large, and that the central hydrazyl fragment of the radicals is almost planar. Using the spin densities found by the unrestricted Hartree-Fock method, the theoretical calculations of the hyperfine tensors were carried out. The values obtained agree well with the experimental spectral parameters.
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