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

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With metal or not? a computationally predicted rule for a dirhodium catalyst in [3+3] cycloadditions of triazole with thiirane.
Chemical Communications ( IF 4.3 ) Pub Date : 2020-03-30 , DOI: 10.1039/d0cc01293a
Shi-Jun Li ₁ , Xue Li , Huilin Mo , Ling-Bo Qu , Donghui Wei , Yu Lan

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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.

中文翻译：

有没有金属？在三唑与硫杂环丁烷的[3 + 3]环加成反应中使用铑催化剂的计算预测规则。

提出了包括使用催化剂在内的多种途径的混合物，以进行ho介导的三唑活化-环加成反应。该提议得到密度泛函理论（DFT）计算结果的支持，并表明涉及三唑NN键的非催化裂解，然后进行a辅助的脱氮。发现缺乏电子的羧酸盐对于确定速率的脱氮步骤是有利的。

更新日期：2020-03-09

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