Structure and bonding analysis of dihalogallyl and dimethylgallyl complexes of molybdenum and tungsten [(η5-C5H5)(CO)3M(GaX2)] (M = Mo, W; X = Cl, Br, I, Me): A theoretical study

► The M-Ga bonds in the studied complexes are nearly M-Ga single bond. ► The π-bonding component of the total orbital contribution is significantly smaller than that of σ-bonding. ► The absolute values of the energy terms increases via the order Mo < W. ► Interaction energy as well as bond dissociation energy decrease upon going from X = Cl to X = Me.