Science Advances

Supplementary Materials

The PDF file includes:

  • Section S1. Details of the simulation package
  • Section S2. DFT calculations on trityl OX063
  • Section S3. Deuteration analysis of deuterated trityl OX063
  • Section S4. Mass spectrometry on trityl
  • Fig. S1. Schematic drawing of the DNP pulse sequence.
  • Fig. S2. DFT-optimized structure of trityl OX063.
  • Fig. S3. Polarization transfer pathway from from the electron to bulk protons.
  • Fig. S4. Mass spectrometry data of natural abundance 1H-Finland trityl.
  • Fig. S5. Mass spectrometry data of d36-Finland trityl.
  • Table S1. Electron spin densities, hyperfine couplings, and distances from the DFT calculation for the proximal CH2 protons in the trityl OX063 molecule.
  • Table S2. Electron spin densities, hyperfine couplings, and distances from the DFT calculation for the proximal CH2 protons in the trityl OX071 molecule.

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Other Supplementary Material for this manuscript includes the following:

  • Data file S1 (.xyz format). Structure of the trityl molecule.
  • Data file S2 (.pdf format). PDF output file from the theoretical calculations of transition amplitudes using Mathematica.

Files in this Data Supplement: