Engineering of unsubstituted quinoid-like frameworks enabling 2 V vs. Li+/Li redox voltage tunability and related derivatives

Abstract

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.