Bond energy M-C/H-C correlations: dual theoretical and experimental approach to the sensitivity of M-C bond strength to substituents

DFT methods are used to quantify the relationship between M–C and H–C bond energies; for MLn = Re(5-C5H5)(CO)2H and fluorinated aryl ligands, theoretical and experimental investigations of ortho-fluorine substitution indicate a much larger increase in the M–C than in the H–C bond energy, so stabilising C–H activation products.