Fig. 7. Calculated free energy barriers (M06-2X-D3/6-31G(d,p)) for insertion of singlet or triplet carbenes into the central C–H bond of propane. Data points and linear fits are reported as in Fig. 6: blue circles: X = CF3; purple diamonds: X = Cl; green squares: X = F; red triangles: X = OCH3; solid lines: data and fits for singlet species; dashed lines: data and fits for triplets. Refer to Fig. S5† for plots showing singlet and triplet insertions on separate axes.
