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Figure S27. 1H NMR spectra of (DHA)2, showing further evidence of chemical exchange (top, monomer at 25 °C; middle, dimer at 25 °C; bottom, dimer at 85 °C). Comment about rotational barrier: Consistent with these spectra, DFT calculations also indicate that rotation has a much larger effect on chemical shift than stereoisomerism does (i.e., meso vs DL). First, the GIAO method was used to obtain isotropic shifts for DHA at PBE0-D3(BJ)/cc-pVTZ/PCM(DMSO) using B3LYP- D3(BJ)/6-31G*/PCM(DMSO) geometries. These isotropic shifts were then linearly scaled to experimental shifts: Proton shifts Expt Isotropic g16 Scaled Squared error 2.60E-02 9.97E-03 1.16E-03 2.26E-02 1.43E-03 NMR numbering (ppm) 3 8.02 4 7.51 5 7.35 6 7.06 7 6.88 (ppm) numbering (ppm) 22.6447 16 8.18 23.2813 19 7.61 23.6088 11 7.32 24.0612 18 6.91 24.1366 17 6.84 32PDF Image | Extending organic flow batteries via redox state management
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