Quantitative prediction of excited-state decay rates for radical anion photocatalysts

MENA, LEANDRO D.; BORIONI, JOSÉ L.; CABY, SOFIA; ENDERS, PATRICK; ARGÜELLO CORDERO, MIGUEL A.; FENNEL, FRANZISKA; FRANCKE, ROBERT; LOCHBRUNNER, STEFAN; BARDAGI, JAVIER I.

CHEMICAL COMMUNICATIONS

ROYAL SOC CHEMISTRY

Año: 2023

1359-7345

We present a computational approach for predicting key properties of organic radical anions, including excited-state lifetimes and redox potentials. The approach shows good agreement with experimental data and has potential for in silico screening to facilitate the rational design of photocatalysts.