Fig. 8. MD trajectory for fluoride dissociation projected into the reduced dimensional space defined by the IRC for the SN2 system with respect to (a) the top two principal components and (b) the top three principal components. The IRC, as in previous plots, is shown by the purple to yellow color-mapped line and the trajectory is shown with the same color-mapping, but a black outline. The equivalent plots for PCA on the aligned Cartesian coordinates can be found in the ESI.† .
