From radical initiation to dimer formation, the radical coupling reaction profile of Juncus acutus phenanthrenoids is mapped through a two-state mechanism, involving a triplet intermediate. This study offers crucial insights into the dimerization process, using computational methods to uncover molecular mechanisms and highlight the role of water in facilitating keto-enol tautomerization, advancing our understanding of biosynthesis in plants.

中文翻译：

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揭示 Juncus acutus 中的菲二聚化：DFT 指导的自由基偶联反应机制探索


从自由基起始到二聚体形成，Juncus acutus phenanthrenoids 的自由基偶联反应曲线通过涉及三重态中间体的双态机制进行映射。这项研究为二聚化过程提供了重要的见解，使用计算方法揭示了分子机制，并强调了水在促进酮-烯醇互变异构化中的作用，促进了我们对植物生物合成的理解。