Journal
ORGANOMETALLICS
Volume 28, Issue 13, Pages 3901-3905Publisher
AMER CHEMICAL SOC
DOI: 10.1021/om900206w
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- Deutsche Forschungsgemeinschaft
- Alexander von Humboldt foundation
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The complexes [D-Ni(CO)(3)] and [D-RhCl(CO)(2)] have been calculated with DFT methods where D is a strong carbon or phosphorus donor ligand. The focus of the work is on the estimate of the donor strength of divalent carbon(0) compounds CL2 compared to common carbon(II) ligands (N-heterocyclic carbenes, NHC), phosphines, and several ligands recently introduced. Tolman's electronic parameters are derived by a fit procedure to experimental data to enable better comparison of different donor strength scales. It turns Out that carbon(0) ligands CL2 with L = PR3 (carbodiphosphoranes) or NHC (carbodicarbenes) are much stronger donors than carbene and phosphine ligands. Besides the calculation of known substitution patterns, several new ligands of this class are proposed that might be valuable in the search for new ligands with adjustable donor properties.
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