Figure 3.

Predicted KIE for DM SLO as a function of the donor–acceptor equilibrium distance (R_eq) and the frequency of the donor–acceptor distance sampling (Ω). The curves are labeled according to R_eq given in Å. In this model, the reorganization energy is λ = 45.616 kcal/mol, the reaction free energy is ΔG° = −5.4 kcal/mol, and no additional work term is included. The shaded area of the plot corresponds to the experimental range of the observed KIE between 30 and 35 °C. The corresponding plot with λ = 13.408 kcal/mol and an additional work term of W = 7.723 kcal/mol is given in Figure S10 in the SI.