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

Chem Commun (Camb). 2023 Aug 8;59(64):9726-9729. doi: 10.1039/d3cc02534a.

Abstract

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.