ArticleAngewandte Chemie (International ed. in English)2012
An efficient computational model to predict the synthetic utility of heterocyclic arynes.
Article in Angewandte Chemie (International ed. in English), 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 36 papers.
What it found
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Who cites it
36 citing papers in PubMed.
- Tandem cyclohexen-3-yne and 1,2,3-cyclohexatriene reactions.Nature communications · 2026Article
- Access to and unexplored reactivity of nickel-bound 5-membered O- and N-heterocyclic arynesChemical science · 2026Article
- Complete Computational Exploration of Eight-Carbon Hydrocarbon Chemical Space.The Journal of organic chemistry · 2026Article
- Article
- Mechanisms of Kobayashi eliminations for the generation of highly strained arynes, cyclic cumulenes, and anti-Bredt olefins.Chemical science · 2025Article
- A Nitrilium-TypeJournal of the American Chemical Society · 2025Article
- Geometric distortion as an enabling tool for organic synthesis.Nature synthesis · 2025Article
- Computational tools for the prediction of site- and regioselectivity of organic reactions.Chemical science · 2025Review
- A Highly Correlated, Multireference Study of the Lowest Lying Singlet and Triplet States of the Four Thiophene Diradicals.Journal of computational chemistry · 2025Article
- Investigations via Kinetics and Multivariate Linear Regression Models of the Mechanism and Origins of Regioselectivity in a Palladium-Catalyzed Aryne Annulation.ACS catalysis · 2024Article
- Bidentate Phosphine Ligand Impacts on Previously Inaccessible 5-Membered N-Heteroaryne Formation and Functionalization.Organometallics · 2024Article
- Derivatization of 2,1,3-Benzothiadiazole via Regioselective C-H Functionalization and Aryne Reactivity.The Journal of organic chemistry · 2024Article
- Switchable chemoselective aryne reactions between nucleophiles and pericyclic reaction partners using either 3-methoxybenzyne or 3-silylbenzyne.Nature communications · 2024Article
- Nickel binding enables isolation and reactivity of previously inaccessible 7-aza-2,3-indolynes.Science (New York, N.Y.) · 2024Article
- Insights into the Regioselectivity of Metal-Catalyzed Aryne Reactions.Synlett : accounts and rapid communications in synthetic organic chemistry · 2024Article
- Ligand-Induced Regioselectivity in Metal-Catalyzed Aryne Reactions Using Borylaryl Triflates as Aryne Precursors.Organometallics · 2023Article
- Formation of 3-Oxa- and 3-Thiacyclohexyne from Ring Expansion of Heterocyclic Alkylidene Carbenes: A Mechanistic Study.Organic letters · 2023Article
- Regioselective difunctionalization of pyridinesChemical science · 2021Article
- Base-catalyzed aryl halide isomerization enables the 4-selective substitution of 3-bromopyridines.Chemical science · 2020Article
- The Aza-hexadehydro-Diels-Alder Reaction.Journal of the American Chemical Society · 2019Article
Corrections and comments
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Authors and funding
7 authors.
Funding
Abstract
Think before you act: a computational approach is reported for evaluating the synthetic potential of heterocyclic arynes. Routine and rapid calculations of arene dehydrogenation energies and aryne angle distortion predict the likelihood that a given hetaryne can be generated, as well as the degree of regioselectivity expected in a reaction between a given hetaryne and a nucleophilic trapping agent.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.