ArticleWiley interdisciplinary reviews. Computational molecular science
Mechanisms, Challenges, and Opportunities of Dual Ni/Photoredox-Catalyzed C(sp
Article in Wiley interdisciplinary reviews. Computational molecular science. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed.
- Oxidative Generation and Reactivity of the Cyclopropyl Radical From a Martin Silicate.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- Decoding the Nested, Multicycle Mechanism of Ni-Catalyzed Redox-Neutral Cross-Coupling through Temperature Scanning Reaction Calorimetry.Journal of the American Chemical Society · 2026Article
- Nickel-photoredox catalysis: merging photons with metal catalysts for organic synthesis.RSC advances · 2025Review
- Probing the Oxidative Addition Transition State in Nickel Metallaphotoredox Catalysis Using IntramolecularJournal of the American Chemical Society · 2025Article
- Mechanisms of Photoredox Catalysis Featuring Nickel-Bipyridine Complexes.ACS catalysis · 2024Review
- Ultrafast Photophysics of Ni(I)-Bipyridine Halide Complexes: Spanning the Marcus Normal and Inverted Regimes.Journal of the American Chemical Society · 2024Article
- Mechanism of Ni-Catalyzed Photochemical Halogen Atom-Mediated C(spJournal of the American Chemical Society · 2024Article
- Transition State Analysis of Key Steps in Dual Photoredox-Cobalt-Catalyzed Elimination of Alkyl Bromides.ACS catalysis · 2024Article
- Nickel-Catalyzed Radical Mechanisms: Informing Cross-Coupling for Synthesizing Non-Canonical Biomolecules.Accounts of chemical research · 2023Article
- Investigating the Mechanism of Ni-Catalyzed Coupling of Photoredox-Generated Alkyl Radicals and Aryl Bromides: A Computational Study.International journal of molecular sciences · 2023Article
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- Kinetics of a Ni/Ir-Photocatalyzed Coupling of ArBr with RBr: Intermediacy of ArNiJournal of the American Chemical Society · 2022Article
- Dual Nickel/Photoredox-Catalyzed Site-Selective Cross-Coupling of 1,2-Bis-Boronic Esters Enabled by 1,2-Boron Shifts.Angewandte Chemie (International ed. in English) · 2022Article
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2 authors.
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Abstract
The merging of photoredox and nickel catalysis has revolutionized the field of C-C cross-coupling. However, in comparison to the development of synthetic methods, detailed mechanistic investigations of these catalytic systems are lagging. To improve the mechanistic understanding, computational tools have emerged as powerful tools to elucidate the factors controlling reactivity and selectivity in these complex catalytic transformations. Based on the reported computational studies, it appears that the mechanistic picture of catalytic systems is not generally applicable, but is rather dependent on the specific choice of substrate, ligands, photocatalysts, etc. Given the complexity of these systems, the need for more accurate computational methods, readily available and user-friendly dynamics simulation tools, and data-driven approaches is clear in order to understand at the molecular level the mechanisms of these transformations. In particular, we anticipate that such improvement of theoretical methods will become crucial to advance the understanding of excited-state properties and dynamics of key species, as well as to enable faster and unbiased exploration of reaction pathways. Further, with greater collaboration between computational, experimental, and spectroscopic communities, the mechanistic investigation of photoredox/Ni dual-catalytic reactions is expected to thrive quickly, facilitating the design of novel catalytic systems and promoting our understanding of the reaction selectivity.
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