The Nature of β‐Agostic Bonding in Late‐Transition‐Metal Alkyl Complexes

Experimental charge density analyses reveal significant differences between the nature of β-agostic bonding in early- and late-transition-metal (M) complexes. For dn-configurated M alkyl compounds, the β-agostic interaction can be described by a modified Dewar–Chatt–Duncanson model with three σ/π bonding components, whereas one delocalized orbital is sufficient to account for the hyperconjugative stabilization in agostic d0 systems.