Abstract
The angular-overlap model (a.o.m.) has been applied to the title complex where the local metal symmetry is S6. A.o.m. parameters have been obtained which fit the magnetic anisotropy and average magnetic susceptibility and the results are compared with those from a crystal-field model. General expressions are presented which relate the a.o.m. parameters to an ‘effective crystal field’ expressed in terms of coefficents of spherical harmonics. The NiO6 core has almost exact octahedral symmetry and in this case the a.o.m. increases the effective symmetry from S6 to D3. From the X-ray crystal structure, the Ni–O–N angle is 119° and, if one assumes that the oxygen atom is sp2 hybridized, it is possible to obtain values for all the three a.o.m. parameters. These are found to be eσ= 4 393, eπx= 830, and eπy= 1 660 cm–1.
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