Carbonyl-Based Redox-Active Compounds as Organic Electrodes for Batteries: Escape from Middle-High Redox Potentials and Further Improvement?

Extracting-from the vast spaceof organic compounds-the best electrode candidates for achieving energy material breakthroughrequires the identification of the microscopic causes and originsof various macroscopic features, including notably electrochemicaland conduction properties. As a first guess of their capabilities,molecular DFT calculations and quantum theory of atoms in molecules(QTAIM)-derived indicators were applied to explore the family of pyrano[3,2-b]pyran-2,6-dione (PPD, i.e., A0) compounds,expanded to A0 fused with various kinds of rings (benzene, fluorinatedbenzene, thiophene, and merged thiophene/benzene). A glimpse of up-to-nowelusive key incidences of introducing oxygen in vicinity to the carbonylredox center within 6MRs-as embedded in the A0 core centralunit common to all A-type compounds-has been gained. Furthermore,the main driving force toward achieving modulated low redox potential/bandgaps thanks to fusing the aromatic rings for the A compound serieswas discovered.

Automated summary

Extracting the best electrode candidates from a wide range of organic compounds to achieve breakthroughs in energy materials requires understanding the underlying microscopic causes of various macroscopic properties. In this study, molecular DFT calculations and QTAIM-derived indicators were used to explore a series of pyrano[3,2-b]pyran-2,6-dione compounds fused with different types of rings. The research revealed important insights into the introduction of oxygen near the carbonyl redox center and the driving force behind achieving modulated low redox potentials and bandgaps through the fusion of aromatic rings in the A compound series.