E.S.R. study of copper and silver N,N-dialkyldiselenocarbamates

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Abstract
The spin hamiltonian parameters of Cu(II) diethyldiselenocarbamate and Cu(II) diethyldithiocarbamate, diluted in the corresponding Zn(II) complexes, have been calculated from the results of extended Hückel Molecular Orbital calculations and compared with the experimentally obtained values (part III). The calculations confirm the conclusions which were drawn from the experimental data: the dimeric units with one copper and one zinc atom do not accept the structure of the host crystals, but have a structure which resembles very much the structure of the pure copper complexes. The rotations of the various principal axes relative to each other in the molecular plane can be understood from these calculations and appear to be caused by a strong mixing of atomic orbitals.

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