How Important Is Metal−Ligand Back-Bonding toward YX3 Ligands (Y = N, P, C, Si)? An NBO Analysis
Organometallics2007Vol. 26(10), pp. 2637–2645
Citations Over TimeTop 10% of 2007 papers
Abstract
An NBO second-order perturbative energy analysis is used in a quantitative study of back-bonding toward YX3 (Y = P, N, C, Si; X = H, F, Me, Ph, OMe) ligands as well as pyridine and bipyridine. The π acceptor character of these ligands in M−L, L‘−M−L, and M(CO)5L complexes is studied at the B3LYP level of theory. All phosphine ligands are found to be π acceptors, whereas the NH3 and NMe3 ligands are found to be σ-only ligands. The NBO analysis also identifies competitive back-bonding and shows that even the carbon- and silicon-containing ligands have some π-bonding character.
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