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8 9 Carbon shifts NMR numbering 6.86 24.2871 15 4.21 26.9419 26,27 slope intercept RMSE Expt Isotropic g16 (ppm) (ppm) numbering 161.66 19.9624 1 113.91 70.5064 2 144.01 35.939 3 123.64 59.2896 4 129.33 51.2334 5 115.39 69.3048 6 182.1 -0.8124 7 132.49 50.3083 8 131.33 49.2537 9 129.99 51.9599 10 120.95 63.4898 12 156.13 25.7197 13 111.27 71.7596 14 31.04 153.4626 25 slope intercept RMSE 6.71 4.32 -0.8976352819 28.50798478 0.118 Scaled (ppm) 161.4874943 112.4147251 145.9759399 123.3050274 131.1267281 113.581349 181.6575831 132.0249004 133.0488032 130.421375 119.2270864 155.8977774 111.1980031 31.87320755 -0.9708920795 180.8688304 1.195717902 2.34E-02 1.30E-02 Squared error 2.98E-02 2.24E+00 3.86E+00 1.12E-01 3.23E+00 3.27E+00 1.96E-01 2.16E-01 2.95E+00 1.86E-01 2.97E+00 5.39E-02 5.18E-03 6.94E-01 These scaling factors were then used to predict the shifts for both rotamers of the DL- and meso- forms. Canonical atom numbering was used: 33PDF Image | Extending organic flow batteries via redox state management
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