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Theoretical investigation of anthrone formation susceptibility The values plotted in Fig. 3 in the main text were generated as follows. For a set of para-quinone molecules taken from Ref. 41 (of the main text), all possible anthrone forms were generated. For each molecule, up to 20 conformers were generated using the RDKit;3 these were optimized at the PM7 COSMO level of theory.4 We then calculated the energy difference of the lowest energy anthrone form and the hydroquinone form and report this energy relative to that of DHAHQ → DHA. The raw data for these calculations is provided on figshare with the following DOI: 10.6084/m9.figshare.7455338. An excel spreadsheet listing the molecules along with their calculated properties is attached and a zipped version of the conformer and PM7 COSMO calculations is provided. In previous works,5 we have compared the accuracy of different quantum chemical methods (upon calibration) in predicting the thermodynamic quantities of reactions associated with redox- active organic molecules, in particular quinones. Previously, we found that both DFT (B3LYP/6- 311+G(d,p) with PCM calculated at the B3LYP/6-31+G(d) optimized geometry) and PM7 COSMO give comparable results for predicting the two-proton two-electron reduction potential of quinones (mean absolute deviations of 0.04 V and 0.07 V, for B3LYP/6-311+G(d,p) with PCM and PM7 COSMO, respectively). In addition, we found for a set of ketone-gem diol equilibrium constants, the mean absolute deviations in the calculated base-10 logarithm of this equilibrium constant was 0.99 for B3LYP/6-311+G(d,p) with PCM and 1.23 for PM7 COSMO. This corresponds to an error in the reaction energy of about 6.7 kJ mol-1 for PM7 COSMO. Given the scale of the quantities being examined in this study, PM7 COSMO strikes the best balance between speed and accuracy. 27PDF Image | Extending organic flow batteries via redox state management
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