Mixed Computational/Experimental Screening for Aqueous Organic Redox Flow Battery Negolytes

<jats:p>A library of 45 million drug-like compounds was constructed and screened using a combined computational and experimental approach to identify three scaffold structures previously unreported as organic redox flow battery (ORFB) negolytes. Candidate scaffolds were identified through computational screening of reduction potentials, triaged via literature search, and characterized electrochemically. Three scaffolds—pyrido[1,2-a]pyrimidine, saccharin, and thiopyran—showed measurable redox activity. Initial cyclic voltammetry of synthesized derivatives revealed the key challenges for each that must be addressed for development into viable aqueous ORFB negolytes.</jats:p>