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With metal or not? a computationally predicted rule for a dirhodium catalyst in [3+3] cycloadditions of triazole with thiirane

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Abstract

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.

Graphical abstract: With metal or not? a computationally predicted rule for a dirhodium catalyst in [3+3] cycloadditions of triazole with thiirane

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Article information


Submitted
19 Feb 2020
Accepted
08 Mar 2020
First published
09 Mar 2020

Chem. Commun., 2020, Advance Article
Article type
Communication

With metal or not? a computationally predicted rule for a dirhodium catalyst in [3+3] cycloadditions of triazole with thiirane

S. Li, X. Li, H. Mo, L. Qu, D. Wei and Y. Lan, Chem. Commun., 2020, Advance Article , DOI: 10.1039/D0CC01293A

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