Abstract
The electronic structures of 105 model complexes of dinitrogen activation was studied using the CNDO UHF method of MO LCAO SCF calculations. The systems under study covered various oxidation q and spin H states of H [M(L e) 4Cl(N 2)] q complexes where the central atom varied throughout the first transition metal row, namely M = Ti, V, Cr, Mn and Fe; in the role of equatorial ligands the L e = H 2O, H 2S and PH 3 were considered. Using the various criteria of dinitrogen activation (the dinitrogen π-acceptor indices, Wiberg indices, bicentric parts of the total molecular energy and the charge transfer onto dinitrogen), the studied complexes were classified into three groups depending on the degree of dinitrogen activation, i.e. systems with non-activated, one-electron activated and two-electron activated dinitrogen.
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