Fig. 6: Computational analysis of regioselectivity.
From: Expanding chemical space by para-C−H arylation of arenes
a Optimized geometries and corresponding relative Gibbs free energies (kcal/mol) for the para-, meta-, and ortho-TSs in the turnover-determining step. Ring-strain energies are defined by an isodesmic reaction. b Visualization of ring strain with StrainViz. Bonds bearing high strain are shown in red.
