ArticleMolecules (Basel, Switzerland)2023
Understanding the Molecular Mechanism of Thermal and LA-Catalysed Diels-Alder Reactions between Cyclopentadiene and Isopropyl 3-Nitroprop-2-Enate.
Article in Molecules (Basel, Switzerland), 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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18 citing papers in PubMed.
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- On the Question of the Course of the Hetero Diels-Alder Reactions BetweenMolecules (Basel, Switzerland) · 2025Article
- Modeling of the General Trends of Reactivity and Regioselectivity in Cyclopentadiene-Nitroalkene Diels-Alder Reactions.Molecules (Basel, Switzerland) · 2025Article
- The Puzzle of the New Type of Intermediate in the Course of [2 + 2] Cycloaddition with the Participation of Conjugated Nitroalkenes: MEDT Computational Study.Molecules (Basel, Switzerland) · 2025Article
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- Synthesis of thiopyran derivativesRSC advances · 2025Review
- ADME Study, Molecular Docking, Elucidating the Selectivities and the Mechanism of [4 + 2] Cycloaddition Reaction Between (E)-N ((dimethylamino)methylene)benzothioamide and (S)-3-acryloyl-4-phenyloxazolidin-2-one.Molecular biotechnology · 2025Article
- The Puzzle of the Regioselectivity and Molecular Mechanism of the (3+2) Cycloaddition Reaction Between E-2-(Trimethylsilyl)-1-Nitroethene and ArylonitrileMolecules (Basel, Switzerland) · 2025Article
- Unexpected Course of Reaction Between (1Molecules (Basel, Switzerland) · 2024Article
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- Energetic Aspects and Molecular Mechanism of 3-Nitro-substituted 2-Isoxazolines Formation via Nitrile N-Oxide [3+2] Cycloaddition: An MEDT Computational Study.Molecules (Basel, Switzerland) · 2024Article
- (1Molecules (Basel, Switzerland) · 2024Article
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3 authors.
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Abstract
The molecular mechanism of the Diels-Alder reaction with the participation of cyclopentadiene and isopropyl 3-nitroprop-2-enate was examined based on wb97xd/6-311+G(d) (PCM) quantum chemical calculations. It was found that the type of mechanism for the conversion of addends depends significantly on the reaction conditions. In less-polar environments, a one-step polar mechanism is realised. In more polar solvents, the formation of "extended"-type zwitterionic intermediates is possible. In contrast, in the presence of an LA-type catalyst, the one-step mechanisms are replaced by respective stepwise mechanisms with zwitterionic or heterocyclic intermediates.
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