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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Ag-catalyzed azide alkyne cycloaddition: a DFT approach
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Ag-catalyzed azide alkyne cycloaddition: a DFT approach

机译：银催化的叠氮化物炔烃环加成：DFT方法

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In this study, the mechanism of AgAAC reaction has been studied by quantum mechanical calculations to gain insights into this promising reaction and the first successful application of a Ag catalyst alone in AAC. Elucidating the reaction mechanism will enable more control over the synthesis and help to obtain tailor made products in good yields without copper. The feasibility of the experimentally proposed reaction mechanism was investigated by modelling the profound intermediates and the transition state structures connecting them. The DFT calculations with the wB97XD functional with MWB28 effective core potential and 6-31+G* basis set combination herein show that once the silver acetylide structure forms, triazole synthesis via the experimentally proposed cycloaddition is a facile reaction in terms of energetics. The number of metal atoms involved in a click reaction is one of the main questions considered in mechanistic studies. In AgAAC reaction, comparison of mononuclear and binuclear paths shows that the barrier for binuclear cases is lower than that of mononuclear cases.
机译：在这项研究中，已通过量子力学计算研究了AgAAC反应的机理，以深入了解这一有前途的反应以及首次将Ag催化剂单独成功应用于AAC中。阐明反应机理将使人们能够更好地控制合成，并有助于在没有铜的情况下以高收率获得量身定制的产品。通过对深刻的中间体和连接它们的过渡态结构进行建模，研究了实验提出的反应机理的可行性。使用具有MWB28有效核心电势和6-31 + G *基集组合的wB97XD的DFT计算表明，一旦形成了乙炔银结构，就能量而言，通过实验上提出的环加成反应合成三唑是容易的反应。点击反应中涉及的金属原子数是力学研究中考虑的主要问题之一。在AgAAC反应中，单核和双核路径的比较表明，双核病例的屏障比单核病例的屏障低。

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