Fig. 6 | Communications Chemistry

Fig. 6

From: Theoretical study of FMO adjusted C-H cleavage and oxidative addition in nickel catalysed C-H arylation

Fig. 6

Free energy profile for C–H arylation with a diaryliodonium salt. The free energy profile for the reductive elimination, proton transfer, and counterion exchange steps during Ni(II)-catalysed C–H bond arylation with a diaryliodonium salt. Relative energy changes are in kcal mol−1 and were calculated at the M11-L/6-311+G(d) level in dioxane solvent. Optimized geometries of transition states 17-ts, 20-ts, 23-ts, and 25-ts. The bond lengths are in angstroms

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