Engineering of unsubstituted quinoid-like frameworks enabling 2 V vs. Li(+)/Li redox voltage tunability and related derivatives.
A criterion for redox voltage tuning (0.96-2.96 V vs. Li(+)/Li) was derived from DFT calculations on quinoneazine and analogues (C/O replacing N). As rationalized through spin-charge distributions and energetic criteria, high-low voltage implying a bridge with delocalized-localized bond nature mainly originates from ring stabilization. Established guidelines serve to propose optimal derivatives.
Laboratoire de Réactivité et Chimie des Solides, UMR CNRS 7314, Université de Picardie Jules Verne, 33, Rue Saint-Leu, 80039 Amiens, France. christine.frayret@u-picardie.fr.
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