Systematic exploration of reaction paths based on quantum chemical calculations revealed the entire mechanism of Knowles's light-promoted catalytic intramolecular hydroamination via radical processes. The energetically favorable reaction path was determined based on the reaction path searches and the SX geometry searches. The present calculations showed that the reduction and proton transfer proceed concertedly.

中文翻译：

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通过光氧化还原催化的自由基反应在 Knowles 加氢胺化反应中的氧化和还原途径**

基于量子化学计算的反应路径的系统探索揭示了 Knowles 通过自由基过程光促进催化分子内加氢胺化的整个机制。基于反应路径搜索和 SX 几何搜索确定能量有利的反应路径。目前的计算表明还原和质子转移同步进行。