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The Participation of 3,3,3-Trichloro-1-nitroprop-1-ene in the [3 + 2] Cycloaddition Reaction with Selected Nitrile N-Oxides in the Light of the Experimental and MEDT Quantum Chemical Study
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On the Question of Zwitterionic Intermediates in the [3 + 2] Cycloaddition Reactions between C-arylnitrones and Perfluoro 2-Methylpent-2-ene

Department of Organic Chemistry and Technology, Cracow University of Technology, Warszawska 24, 31-155 Cracow, Poland
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Academic Editor: Ionel Mangalagiu
Molecules 2021, 26(23), 7147; https://doi.org/10.3390/molecules26237147
Received: 8 November 2021 / Revised: 19 November 2021 / Accepted: 20 November 2021 / Published: 25 November 2021
The molecular mechanism of the [3 + 2] cycloaddition reaction between C-arylnitrones and perfluoro 2-methylpent-2-ene was explored on the basis of DFT calculations. It was found that despite the polar nature of the intermolecular interactions, as well as the presence of fluorine atoms near the reaction centers, all reactions considered cycloaddition proceed via a one-step mechanism. All attempts for the localization of zwitterionic intermediates on the reaction paths were not successful. Similar results were obtained regardless of the level of theory applied. View Full-Text
Keywords: [3 + 2] cycloaddition; nitrones; DFT study; molecular mechanism [3 + 2] cycloaddition; nitrones; DFT study; molecular mechanism
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MDPI and ACS Style

Mitka, K.; Fela, K.; Olszewska, A.; Jasiński, R. On the Question of Zwitterionic Intermediates in the [3 + 2] Cycloaddition Reactions between C-arylnitrones and Perfluoro 2-Methylpent-2-ene. Molecules 2021, 26, 7147. https://doi.org/10.3390/molecules26237147

AMA Style

Mitka K, Fela K, Olszewska A, Jasiński R. On the Question of Zwitterionic Intermediates in the [3 + 2] Cycloaddition Reactions between C-arylnitrones and Perfluoro 2-Methylpent-2-ene. Molecules. 2021; 26(23):7147. https://doi.org/10.3390/molecules26237147

Chicago/Turabian Style

Mitka, Katarzyna, Katarzyna Fela, Aleksandra Olszewska, and Radomir Jasiński. 2021. "On the Question of Zwitterionic Intermediates in the [3 + 2] Cycloaddition Reactions between C-arylnitrones and Perfluoro 2-Methylpent-2-ene" Molecules 26, no. 23: 7147. https://doi.org/10.3390/molecules26237147

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