Molecular orbital calculations on transition metal complexes : XIX. π-cyclopentadienyl-π-cyclopropenylnickel |
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Authors: | Denis W Clack Keith D Warren |
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Institution: | Department of Chemistry, University College, Cardiff, Wales Great Britain |
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Abstract: | INDO SCF molecular orbital calculations for π-cyclopentadienyl-π-cyclopropenylnickel indicate a formally d10 configuration for the metal. Calculations of the ionisation energies show that electron loss should take place first from the occupied closely grouped set of dominantly d-orbitals, and then from a mainly π-cyclopentadienyl e orbital, this being the highest occupied ligand level. This latter level shows however only a slight mixing with the metal d-orbitals, resulting in a small ligand→metal electron donation; the dominant interaction is that between the higher lying π-cyclopropenyl e level and the metal 3dxz and 3dyz orbitals which leads to a substantial metal→ligand charge donation. The behaviour of the π-cyclopropenyl ligand is discussed using the calculated charge distributions. |
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