Extended Data Fig. 8: DFT simulations.
a) Reaction Pathway 2 derived from DFT simulations. b) Energy calculations for the reaction steps of reaction pathways 1 and 2. The total energy goes down steadily step by step, which indicates that the above three rules of thumb are valid for energetics analysis. The reaction is driven by the reduction of F by Na. Because of the high electronegativity of F atoms, the F-C covalent bonds are highly frustrated, and the frustration can be released by replacing F with OH or removal of F through forming C = C double bonds.
