Science Advances

Supplementary Materials

This PDF file includes:

  • Synthetic details
  • DFT-optimized coordinates
  • NMR and mass spectroscopy data
  • fig. S1. UV-vis spectrum of TBTP.
  • fig. S2. Steady-state linear absorption spectroscopy of TBTP obtained in a spectroelectrochemical setup.
  • fig. S3. Steady-state linear absorption spectroscopy of TBTP and chemically oxidized TBTP dication.
  • fig. S4. 1H NMR of the neutral TBTP and dication obtained by chemical oxidation.
  • fig. S5. STM-BJ measurements of TBTP.
  • fig. S6. STM-BJ measurements of a reversible single-molecule switch and in situ LSV.
  • fig. S7. Transmission calculations for the neutral TBTP molecule using standard DFT methods and with DFT + Σ.
  • table S1. DFT calculation (GIAO-B3LYP/6-31G**) of 1H NMR of TBTP and TBTP2+.
  • table S2. DFT-based NICS calculations of the aromaticity of rings.

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