Skip to main content
. 2020 Sep 2;26(53):12180–12187. doi: 10.1002/chem.202002638

Figure 4.

Figure 4

Summary of the computational analysis of the stepwise C−C bond formation through HF elimination for the ions [1+H]+ (dark blue), [1Co]+. (magenta) and their intermediates performed at the DFT ωB97X‐D/6‐311G(d,p) level of theory. a) Relative reaction enthalpies of the geometry‐optimized intermediates. The energy of the formed HF is included. b) Relative energy difference for each reaction step (1–8). c) Summary of the NSD analysis for the overall out‐of‐plane distortion of each structure. d) Selected out‐of‐plane modes; arrows indicate the trend for 0 to 8 C−C bond formations.