ChemInform Abstract: Theoretical versus Experimental Charge and Spin-Density Distributions in trans-(Ni(NH3)4(NO2)2).

A comparison of data from three different theoretical models (ab initio UHF and DVXα MO calculations as well as cellular ligand field analysis (clf)) with experimental charge and spin-density distributions, obtained from X-ray and polarized neutron diffraction results, leads to a consistent picture of the electronic structure and M-L bonding in the title complex.