Figure 3.

Spin populations and dipole moment for the ground adiabatic electronic state along the proton coordinate obtained with ground state DFT/ωB97X/6-31G** at the TS geometry for the SLO model system depicted in Figure 1. (a) The spin populations are shown in green and magenta for the substrate and cofactor indicated with these colors in Figure 1, and the dashed black line indicates the spin population on the transferring hydrogen nucleus. (b) The dipole moment was calculated with the origin at the midpoint of the C–O axis, where the solid line indicates the magnitude of the total dipole moment vector and the dotted line indicates its projection onto the axis connecting the donor carbon and the Fe.