Quantitative prediction of excited-state decay rates for radical anion photocatalysts†
Leandro D.
Mena, 
ab
José L.
Borioni,
ab
Sofia
Caby,
ab
Patrick
Enders,
cd
Miguel A.
Argüello Cordero,
e
Franziska
Fennel,
e
Robert
Francke,
cd
Stefan
Lochbrunner
e
and
Javier I.
Bardagi
*ab
ab
José L.
Borioni,
ab
Sofia
Caby,
ab
Patrick
Enders,
cd
Miguel A.
Argüello Cordero,
e
Franziska
Fennel,
e
Robert
Francke,
cd
Stefan
Lochbrunner
e
and
Javier I.
Bardagi
*ab
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.
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