Infrared matrix isolation and DFT study of NiN2

The infrared spectrum of NiN2 isolated in solid argon at low temperature has been reinvestigated. New isotopic data on v(1), v(2), v(3), v(1) + v(2) and 2v(1), have been gathered in the near-and far infrared regions. This information has led to a reassignment of the metal-ligand vibrations, and, consequently, to a reassessment of the Ni-N bond force constant which is in good agreement with previous theoretical predictions on NiN2. Density Functional calculations of the geometrical, electronic and vibrational properties of NiN2 are also presented and compared to the experimental values. (C) 1998 Elsevier Science B.V.