Structure and bonding analysis of dimethylgallyl complexes of cobalt, rhodium and iridium [Me(PMe3)2(Me3GaCl)M(GaMe2)] (MÂ =Â Co, Rh, Ir) and [Me(PMe3)2ClIr(GaMe2)]: A theoretical study

► Theoretical investigation of dimethylgallyl complexes of Co, Rh, Ir. ► The M-Ga bonds in the studied complexes are nearly M-Ga single bond. ► Bond dissociation energy of the M-Ga bonds increases as Co < Rh < Ir. ► Electrostatic interactions are significantly larger than the covalent bonding. ► [GaMe2] ligand behaves predominantly as an σ-donor.