Discrete variation method Hartree-Fock-Slater studies are reported for the title compounds. The significant σ covalency and strong π back-bonding in the dinitrogen complex are apparent from populations, energy shifts, optical spectra, and reorganization effects on optical excitation; the energy levels are strongly perturbed by the strong covalency from their pseudooctahedral crystal field values. Transition-state calculations yield optical and photoemission results in good agreement with experiments. In the dinitrogen compound, the directly bonded N is considerably more negative, in agreement with simple electrostatic and bonding arguments.
|Number of pages||4|
|Journal||Journal of the American Chemical Society|
|Publication status||Published - 1981|
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