叠氮-炔Huisgen环加成反应机理
The Reaction Mechanism of the Azide-Alkyne Huisgen Cycloaddition
摘要：
叠氮-炔Huisgen环加成反应在点击化学中具有关键作用，并且在药物化学中是强有力的工具。虽然这种反应已经被大量研究，但关于其机制仍有争论。在这项工作中，我们研究的动力学方面的过程中，使用metadaptics计算机模拟。我们专注于构象方面，决定了反应的过程和表征的过程中的自由能景观。为了正确地捕捉热力学的过程中，我们选择最佳的集体变量使用谐波线性判别分析。结果证实了实验证据定性和洞察的取代基的作用和可能的过渡机制。
英文摘要：
The azide-alkyne Huisgen cycloaddition has a key role in click chemistry and configures as powerful tool in pharmaceutical and medicinal chemistry. Although this reaction has already been largely studied, there is an ongoing debate about its mechanism. In this work we study the dynamical aspects of the process using metadynamics computer simulation. We focus on the conformational aspects that determine the course of the reaction and characterize the free energy landscape of the process. To properly capture the thermodynamics of the process we select optimal collective variables using harmonic linear discriminant analysis. The results confirm the experimental evidence qualitatively and give insight on the role of the substituents and the possible transition mechanisms.
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