The first three principal components of the effect of functionalizing catalysts A, B, and C mapped onto their molecular structure. The three colors present, (green, pink, and goldenrod) correspond to these three principal components (1st, 2nd, and 3rd, respectively). These components are represented as pie charts, with the size of the pie chart corresponding to the magnitude of the three principal components projected onto that particular functional group site. The fraction of the pie chart for each color corresponds to the contribution for each principal component. The largest pies therefore represent the sites where substitution most strongly affect catalytic activity, and the colors represent the overall effect of general classes of functional groups. The gray circles depict the hydrogen atoms connected to the active sites, which were not substituted. The effect of substitution on one of the hydrogen atoms on catalyst C was not included due to DFT convergence difficulties.