ArticlePhysical chemistry chemical physics : PCCP2019
Understanding the differences between iron and palladium in cross-coupling reactions.
Article in Physical chemistry chemical physics : PCCP, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed, 13 citations in OpenAlex.
- PyOrbb-Automated Analyses of Orbital-Interaction Mechanisms.Journal of computational chemistry · 2026Article
- Akamptisomerism Beyond Porphyrins: Bond Angle Reflection and Stereochemical Divergences in Corrole- and Porphyrin-Anchored B-O-B Bridges.Inorganic chemistry · 2026Article
- Rational design of iron catalysts for C-X bond activation.Journal of computational chemistry · 2023Article
- Mechanistic Aspects of the Palladium-Catalyzed Suzuki-Miyaura Cross-Coupling Reaction.Chemistry (Weinheim an der Bergstrasse, Germany) · 2021Review
- Chemical reactivity from an activation strain perspective.Chemical communications (Cambridge, England) · 2021Review
- How Alkali Cations Catalyze Aromatic Diels-Alder Reactions.Chemistry, an Asian journal · 2020Article
- Understanding chemical reactivity using the activation strain model.Nature protocols · 2020Article
- PyFrag 2019-Automating the exploration and analysis of reaction mechanisms.Journal of computational chemistry · 2019Article
- Dual Activation of Aromatic Diels-Alder Reactions.Chemistry (Weinheim an der Bergstrasse, Germany) · 2019Article
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Authors and funding
5 authors at 3 institutions in 3 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We aim at developing design principles, based on quantum chemical analyses, for a novel type of iron-based catalysts that mimic the behavior of their well-known palladium analogs in the bond activation step of cross coupling reactions. To this end, we have systematically explored C-X bond activation via oxidative addition of CH3X substrates (X = H, Cl, CH3) to model catalysts mFe(CO)4q (q = 0, -2; m = singlet, triplet) and, for comparison, Pd(PH3)2 and Pd(CO)2, using relativistic density functional theory at the ZORA-OPBE/TZ2P level. We find that the neutral singlet iron catalyst 1Fe(CO)4 activates all three C-X bonds via barriers that are lower than those for Pd(PH3)2 and Pd(CO)2. This is a direct consequence of the capability of the iron complex to engage not only in π-backdonation, but also in comparably strong σ-donation. Interestingly, whereas the palladium complexes favor C-Cl activation, 1Fe(CO)4 shows a strong preference for activating the C-H bond, with a barrier as low as 10.4 kcal mol-1. Our results suggest a high potential for iron to feature in palladium-type cross-coupling reactions.
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