Characterisation of agostic interactions by a topological analysis of experimental and theoretical charge densities in [EtTiCl3(dmpe)] [dmpe = 1,2-bis(dimethylphosphino)ethane]

Abstract

Topological analysis of the experimental and theoretical electron densities in [EtTiCl3(dmpe)] (dmpe = Me2PCH2CH2PMe2) suggests the presence of a (3, –1) bond critical point (CP) between titanium and the β-agostic hydrogen atom; the characteristic curvature in the Ti–Cα bond is proposed as a more general criterion for identifying a β-agostic interaction.