Fig. 6. Reactant pair formation during MD simulations as measured by a proximity function pij(x) described in the text. Results are plotted as a function of the percentage of the number of frames. The green and blue curves correspond to the (Re,Re) and (Re,Si) encounters while the black and red curves to (Si,Re) and (Si,Si) stereoisomers respectively. The left panels correspond to pij(x) while the right panels to their integrals. Top results refer to simulation A, middle results to simulation B while bottom results to simulation C in pure cyclohexanone.
