Fig. 3. (Left) Parameters describing the relative geometry for PEC calculations between the cation and benzene using the distance (R), vertical offset (Rz, along the normal) and horizontal offsets (Rx and Ry, parallel to the plane of benzene). (Right) The side and angle displacements of the cation relative to benzene corresponding to vectors pointing to a C–C/C–H bond by adjusting X and Y coordinates, used to describe the difference in geometry between pairs of complexes, e.g. (E) and (F).
