Abstract
Hb initio quantum chemical calculations have been performed on two different structures of M 2 N 2 for first-and second=row transition metal systems involving titanium, yttrium, and zirconium. In both structures N 2 is bridging the metal atoms, either in a perpendicular side-on coordination mode, or in a parallel end-on coordination mode leading to a linear M-N-N-M. Both types of structures have been observed experimentally for ligated complexes of the type (LnM) 2 N 2 . Comparisons between experiment and theory show that the geometries of the M 2 N 2 unit in the experimentally observed complexes correspond closely to the calculated geometries for different states of the naked M 2 N 2 systems
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