A density functional investigation of the Bursten ligand additivity model for the d6 octahedral complexes [Mn(CO)n(CNMe)(6−n)]+ (M = Mn(I), Cr(0))

Density functional calculations are used to determine optimized geometries, molecular orbital energies and charge distributions for the complexes [M(CO)n(CNMe)(6−n)]+ (M = Mn(I), Cr(0)). It is found that calculated molecular orbital energies show excellent agreement with the Bursten ligand additivity model.