Molecular orbital calculations on transition metal complexes : XIX. π-cyclopentadienyl-π-cyclopropenylnickel

• Published in: Journal of organometallic chemistry Vol. 149; no. 3; pp. 401 - 406
• Main Authors: Clack, Denis W., Warren, Keith D.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 18.04.1978
• ISSN: 0022-328X; 1872-8561
• DOI: 10.1016/S0022-328X(00)90406-6

INDO SCF molecular orbital calculations for π-cyclopentadienyl-π-cyclopropenylnickel indicate a formally d 10 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 3 d xz and 3 d yz orbitals which leads to a substantial metal→ligand charge donation. The behaviour of the π-cyclopropenyl ligand is discussed using the calculated charge distributions.