ReviewChemical communications (Cambridge, England)2021
Chemical reactivity from an activation strain perspective.
Review in Chemical communications (Cambridge, England), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 50 papers.
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Who cites it
50 citing papers in PubMed.
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- How fluorine substituents strengthen aryl C-H bonds.Chemical science · 2026Article
- Does Aromaticity Drive Metal Cation Binding to Nanographenes? Insights Into Regioselectivity and Cation-Journal of computational chemistry · 2026Article
- The Electronically Confined Space Analogy Elucidates How Second-Row Triatomic 18-Valence-Electron Molecules Shape Life and Light.ChemistryOpen · 2026Article
- Probing Attractive OH-π Interactions and Repulsive n-π Interactions in a Phenol Molecular Balance.Chemistry, an Asian journal · 2026Article
- Radical Stability Paradox: Substituent Effects versus Heats of Formation.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- The Copper-Catalyzed Azide-Alkyne Cycloaddition Reaction: Why Two Is Faster than One.Chemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
- Hydrogen Bond Benchmark: Focal-Point Analysis and Assessment of DFT Functionals.Journal of computational chemistry · 2025Article
- DNA base pairs: the effect of the aromatic ring on the strength of the Watson-Crick hydrogen bonding.Organic & biomolecular chemistry · 2025Article
- The Nature and Stability of Transition Metal-Anchored Nitrogen-Doped Graphene Single-Atom Catalysts.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Methyl Radical Addition Reactions to C═X Double Bonds.The Journal of organic chemistry · 2025Article
- Understanding the SChemistry (Weinheim an der Bergstrasse, Germany) · 2025Review
- The spectrum from van der Waals to donor-acceptor bonding.Physical chemistry chemical physics : PCCP · 2025Article
- Mechanism and Origin of Regioselectivity in the Phosphine-Catalyzed Heine Reaction.The Journal of organic chemistry · 2025Article
- Diels-Alder Cycloaddition of Cyclopentadiene to CThe journal of physical chemistry. A · 2025Article
- C1-4 Alkylation of Aryl Bromides with Light Alkanes enabled by Metallaphotocatalysis in Flow.Angewandte Chemie (International ed. in English) · 2025Article
- Concise Synthesis of Cyctetryptomycin A and B Enabled by Zr-Catalyzed Dimerization.Angewandte Chemie (International ed. in English) · 2025Article
- Unraveling aromaticity: the dual worlds of pyrazole, pyrazoline, and 3D carborane.Beilstein journal of organic chemistry · 2025Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Chemical reactions are ubiquitous in the universe, they are at the core of life, and they are essential for industrial processes. The drive for a deep understanding of how something occurs, in this case, the mechanism of a chemical reaction and the factors controlling its reactivity, is intrinsically valuable and an innate quality of humans. The level of insight and degree of understanding afforded by computational chemistry cannot be understated. The activation strain model is one of the most powerful tools in our arsenal to obtain unparalleled insight into reactivity. The relative energy of interacting reactants is evaluated along a reaction energy profile and related to the rigidity of the reactants' molecular structure and the strength of the stabilizing interactions between the deformed reactants: ΔE(ζ) = ΔEstrain(ζ) + ΔEint(ζ). Owing to the connectedness between the activation strain model and Kohn-Sham molecular orbital theory, one is able to obtain a causal relationship between both the sterics and electronics of the reactants and their mutual reactivity. Only when this is accomplished one can eclipse the phenomenological explanations that are commonplace in the literature and textbooks and begin to rationally tune and optimize chemical transformations. We showcase how the activation strain model is the ideal tool to elucidate fundamental organic reactions, the activation of small molecules by metallylenes, and the cycloaddition reactivity of cyclic diene- and dipolarophiles.
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