Science Advances

Supplementary Materials

This PDF file includes:

  • Section S1. Supplementary experimental methods
  • Section S2. Single-molecule charge transport by MCBJ technique
  • Section S3. Computational methods and results
  • Fig. S1. The characterization spectra of products b and c.
  • Fig. S2. The evolution of the UV-vis spectra for Diels-Alder reaction under the same condition with in situ NMR measurements.
  • Fig. S3. In situ 1H NMR spectra evolution during the whole reaction.
  • Fig. S4. Control experiments to evaluate the effect of gold wire and the influences of acid and base.
  • Fig. S5. Single-molecule conductance measurements of a, b, and c.
  • Fig. S6. Reaction kinetics of single-molecule junctions under different bias voltages.
  • Fig. S7. Transmission calculations of a, b, and c.
  • Fig. S8. The reaction pathway evaluations of bc in the absence of OEEFs.
  • Fig. S9. The calculated reaction barriers from a to c and versus the OEEF strengths.
  • Fig. S10. The free energies, z dipole moments, charge distributions, and bond distances of TSs under various OEEF strengths; more elaborate calculations of b1 versus small OEEF strengths.
  • Table S1. The energy barriers (∆GbTS1, kcal/mol), free energy changes between 1 and b (∆G, kcal/mol), and the entropy (kcal mol−1 K−1) for each component in the absence of OEEFs.
  • References (4659)

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