SCHEDULED MAINTENANCE
The trans influence in [RH(Ph3)3Cl]: a density functional theory study
Abstract
Optimised geometries computed using the local density approximation (LDA) of density functional theory (DFT) have been obtained for the Wilkinson′s catalyst model complex [Rh(PH3)3Cl]. The LDA method accurately predicts the 0.09 Å shortening of the Rh–Ptrans distance relative to Rh–Pcis although the Rh–Cl contact is about 0.05 Å too short. These geometrical data are significantly better than single determinant Hartree–Fock (HF) results. In contrast, the Mulliken charge density analyses are very similar and give comparable descriptions of the bonding although small differences in the predicted d-orbital sequences suggest that the LDA method describes a stronger in-plane π-acceptor interaction than does HF theory.
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