Mixed Computational Experimental Screening for Aqueous Organic Redox Flow Battery Negolytes
- Ernesto Martinez-Baez ,
- Veronica Del Angel Hernandez ,
- Rhys Olsen ,
- Syed Mohammed Ali Hussaini ,
- Rafiq A. Taj ,
- Cameron Gruich ,
- Bin Yun ,
- Max Gavagan ,
- Adam Foster ,
- Jon Horner ,
- Kathryn Oseen-Senda ,
- Karin Strauss ,
- Bryan R. Goldsmith ,
- David G. Kwabi ,
- Bichlien Nguyen ,
- Jake Smith
chemrxiv |
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.