Estimation of Bite Angle Effect on the Electronic Structure of Cobalt-Phosphine Complexes: A QTAIM Study

Abstract

The influence of bite angle in bisphosphine complexes has been modeled by DFT calculations employing the simple model compound HCo(CO)(PP) (PP = Xantphos or two monophosphine ligands). The increase of the bite angle increases the strength of the H–Co bond, whereas the C–O bond in the carbonyl ligand is weakened revealing an increase also in the donor character. The model compound cis -[HCo(CO)(PPh 3 ) 2 ] shows a flexibility both in terms of energy, and in terms of electronic structure upon the change of the P-Co-P angle, which can be a sign of the flexibility of PPh 3 ligands in real reaction conditions.