Fig. 6. Binding energies of Cl– and 99TcO4– with SCU-COF-1. (a) The Cl– residence probability distribution within SCU-COF-1 in the control simulations (left) and the most preferential binding configuration of Cl– to SCU-COF-1 (right top). The 99TcO4– binding configuration yielded by substituting Cl– with 99TcO4– (right bottom). (b) Binding energies of Cl– (green) and 99TcO4– (red) with SCU-COF-1 by computing their potential of mean force (PMF) profiles moving from their binding sites to the bulk water. The inset figure displays the reaction coordinate in the PMF calculation.
