With metal or not? a computationally predicted rule for a dirhodium catalyst in [3+3] cycloadditions of triazole with thiirane
A mixture of pathways including the use of catalyst was proposed for a dirhodium-mediated triazole activation-cycloaddition. This proposal was supported by the results of density functional theory (DFT) calculations, and was indicated to involve a non-catalyzed cleavage of the triazole N-N bond foll...
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Veröffentlicht in: | Chemical communications (Cambridge, England) England), 2020-04, Vol.56 (34), p.4732-4735 |
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Hauptverfasser: | , , , , , |
Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | A mixture of pathways including the use of catalyst was proposed for a dirhodium-mediated triazole activation-cycloaddition. This proposal was supported by the results of density functional theory (DFT) calculations, and was indicated to involve a non-catalyzed cleavage of the triazole N-N bond followed by a dirhodium-assisted denitrogenation. Electron-deficient carboxylates were found to be favourable for the rate-determining denitrogenation step.
Three possible pathways were explored to determine the inherent role of dirhodium in triazole transformation/functionalization. |
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ISSN: | 1359-7345 1364-548X |
DOI: | 10.1039/d0cc01293a |