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. Author manuscript; available in PMC: 2024 Jan 5.
Published in final edited form as: Faraday Discuss. 2023 Jan 5;241:266–277. doi: 10.1039/d2fd00122e

Figure 3.

Figure 3.

Effect of force on the dimerization of syn and anti supramolecular conformers. (A) The directions of the applied forces in simulations using the external force explicitly included (EFEI) method are shown. (B) The effect of applied force on C–C bond formation for syn and anti conformers. The shaded regions indicate where the syn and/or anti dimers undergo covalent C–C bond formation from a noncovalent conformer. (C) The change in reaction coordinate (RC) and energy (E) as a function of the applied force. The RC is defined based on the C–C distance, wherein distances at 5 nN and 8.55 nN correspond to RC 0 and 1, respectively. The filled circles/diamonds correspond to the E values, whereas unfilled markers indicate the change in the RC. (D) Energy decomposition analysis showing the effect of force on different inter-action terms between the monomers. The abbreviations are: FZ: frozen density, CT: charge transfer, Pol: polarization.