Structure and bonding in haloarylgallyl complexes of iron, ruthenium and osmium [(η5-C5H5)(CO)2M{Ga(X)(Ph)}]: A theoretical study

► Theoretical investigation of haloarylgallyl complexes. ► The M-Ga bonds in the studied complexes are nearly M-Ga single bond. ► The strength of M-Ga bond decreases in the order Cl > Br > I. ► Values of the energy terms increase via the order Fe < Ru < Os.