The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 5,5′-Dimethyl-2,2′-bipyridine(SMILESS: CC1=CN=C(C=C1)C1=NC=C(C)C=C1,cas:1762-34-1) is researched.Computed Properties of C11H21BF4N2O2. The article 《Theoretical exploration of 2,2′-bipyridines as electro-active compounds in flow batteries》 in relation to this compound, is published in Physical Chemistry Chemical Physics. Let’s take a look at the latest research on this compound (cas:1762-34-1).
Compounds from the 2,2′-bipyridine mol. family were investigated for use as redox-active materials in organic flow batteries. For 156 2,2′-bipyridine derivatives reported in the academic literature, we calculated the redox potential, the pKa for the second deprotonation reaction, and the solubility in aqueous solutions Using exptl. data on a small subset of derivatives, we were able to calibrate our calculations We find that functionalization with electron-withdrawing groups leads to an increase of the redox potential and to an increase of the mol. acidity (as expressed in a reduction of the pKa value for the second deprotonation step). Furthermore, calculations of solubility in water indicate that some of the studied derivatives have adequate solubility for flow battery applications. Based on an anal. of the physico-chem. properties of the 156 studied compounds, we down-select five mols. with carbonyl- and nitro-based functional groups, whose parameters are especially promising for potential applications as neg. redox-active materials in organic flow batteries.
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