ArticleThe journal of physical chemistry. A2025
Benchmarking Density Functionals for Ground- and Excited-State Reduction and Oxidation Potentials of Organic Photoredox Catalysts.
Article in The journal of physical chemistry. A, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Photoredox catalysis enables chemical reactions under mild reaction conditions; single-electron transfer is a common key step. Quantum mechanical calculations has accelerated the increasing numbers of photoredox catalysts because of its straightforward implementation in many softwares. Unfortunately, computing the redox potentials of molecular excited states is difficult. While density functional theory (DFT) offers a cost-effective way to compute ground- and excited-state redox potentials, a benchmarking study identifying the best density functional has not yet been conducted. In this report, we evaluate 147 combinations of density functionals and basis sets (i.e., model chemistries) to compute the S
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