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首页> 外文期刊>Physical chemistry chemical physics: PCCP >A DFT study on the reaction mechanism of dimerization of methyl methacrylate catalyzed by N-heterocyclic carbene
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A DFT study on the reaction mechanism of dimerization of methyl methacrylate catalyzed by N-heterocyclic carbene

机译：D-杂环杂环卡宾催化甲基丙烯酸甲酯二聚反应机理的DFT研究

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摘要

Reaction mechanisms of the N-heterocyclic carbene (NHC)-catalyzed dimerization of methyl methacrylate were studied using density functional theory (DFT) at the M05-2X/6-31G(d,p) level of theory. Four possible reaction channels (A, B, C, and D) have been investigated in this work. Particularly, we proposed a novel reaction pathway, where the proton transfers are assisted by a different molecule. The calculated results indicate that the channels B and D are more energetically favourable channels. The obtained results suggest that the f-isomer product is the main product, which is in agreement with the experimental results. Further calculations and analyses of global and local reactivity indices reveal the role of the NHC catalysts in the title reaction. The mechanistic insights gained are valuable for not only rational design of more efficient NHC catalysts but also for understanding the similar reaction mechanism.
机译：使用密度泛函理论（DFT）在M05-2X / 6-31G（d，p）的理论水平下研究了N杂环卡宾（NHC）催化的甲基丙烯酸甲酯二聚反应的反应机理。这项工作研究了四个可能的反应通道（A，B，C和D）。特别地，我们提出了一种新颖的反应途径，其中质子转移由不同的分子协助。计算结果表明，通道B和D是能量更有利的通道。所得结果表明，以f-异构体为主要产物，与实验结果吻合。全局和局部反应性指数的进一步计算和分析揭示了NHC催化剂在标题反应中的作用。所获得的机械学见解不仅对于合理设计更有效的NHC催化剂具有宝贵的价值，而且对于理解类似的反应机理也具有重要意义。

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