Extending organic flow batteries via redox state management

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Extending organic flow batteries via redox state management ( extending-organic-flow-batteries-via-redox-state-management )

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From the last two columns, it is clear that rotation has a much larger effect on chemical shift than stereochemistry. Thus, the NMR spectra at room temperature are dominated by rotational effects, with each peak being slightly “doubled” by stereochemical effects. Computational Structures: Calculations were performed using Gaussian 16, revision A.03. Energies are in hartree (at B3LYP- D3(BJ)/6-31G*/PCM(DMSO)). All structures were verified to be local minima or first-order saddle points by frequency analysis as appropriate. DHA -765.269653331 C -3.78253200 -0.30739400 -0.00002200 C -2.69090800 -1.17708000 -0.00001000 C -1.38558500 -0.67938800 0.00002000 C -1.17834100 0.71159400 0.00002200 C -2.29046600 1.57627300 0.00002100 C -3.58086700 1.08466400 0.00000900 C 0.17633900 C 1.33174900 C 1.13998000 C 2.27190300 H 2.14572900 C 3.55552000 C 3.73483200 C 2.62320000 H -2.85782400 H -2.10596100 H -4.44234000 H 4.42079500 H 2.74410900 O 0.35213300 O 4.97155100 H 5.65081800 O -5.06842100 H -5.08058500 C -0.23371700 -1.64972200 0.00011000 H -0.33177900 H -0.33172100 DL-gauche– -1529.35526268 C 2.05006000 -2.31376100 -2.31347300 0.81050100 -0.87017700 0.87062500 2.66699100 1.29490100 0.00000600 0.00002200 -0.00000100 -0.00004100 0.35840200 -1.03288800 -1.85695000 -2.93648600 -1.32363000 0.06861400 0.90288900 -0.00006400 -0.00002800 -0.00003100 -0.00001400 -2.25196300 2.64499400 1.74420100 -0.00002000 0.00003000 0.00002000 -0.00000600 -1.98199800 1.98000200 2.51792700 0.64952200 -0.04431300 -0.74630400 -1.71807000 -0.00003200 -0.00002300 0.00008400 -0.00065100 -0.00006700 -0.00005800 35

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