With metal or not? a computationally predicted rule for a dirhodium catalyst in [3+3] cycloadditions of triazole with
Shi-Jun Li1, Xue Li, Huilin Mo
1College of Chemistry, and Institute of Green Catalysis, Zhengzhou University, 100 Science Avenue, Zhengzhou, Henan 450001, P. R. China. donghuiwei@zzu.edu.cn.
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.
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