Computational Screening of Electroactive Biobased-Phthalimide Molecules for Redox Flow Batteries

In the search of sustainable materials for energy storage,
phthalimide-based
compounds have shown great potential as anolytes for redox flow batteries
(RFBs). Here, we conducted a high-throughput computational screening
of 5,705 phthalimide derivatives, including a strategically designed
subset of biobased candidates derived from renewable platform chemicals.
Structure–property analyses, grounded in principles of physical
organic chemistry, were employed to elucidate key trends related to
redox potential, radical stability, and solubility, properties critical
to RFB performance. Statistical modeling and clustering analysis further
refined the selection of optimal candidates. From these efforts, a
promising biobased compound was identified, and a closely related
derivative was synthesized via a sustainable Diels–Alder route.
Electrochemical characterization revealed quasi-reversible redox behavior,
high solubility in acetonitrile, and exceptional cycling stability
over 2,000 redox events without chemical degradation. These results
underscore the utility of computational strategies in accelerating
the discovery of robust, renewable, and high-performance organic materials
for next-generation energy storage systems.