This research article uses density functional theory (DFT) to study photoinduced borylation. This work examined the electron donor‐acceptor complex (EDA) of bis(catecholato)diboron with different redox‐active leaving groups and bis(pinacol)diboron with aryl N‐hydroxyphthalimide. The results of these DFT studies show the complex ratio of B2cat2 and N, N‐dimethylacetamide (DMA) should be 1 : 2 which is consistent with the experimental results in the literature. We further proposed a reaction mechanism and calculated the energies associated with each step.

中文翻译：

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选定硼源光致硼化的计算研究

本研究文章使用密度泛函理论（DFT）来研究光诱导硼化作用。这项工作研究了具有不同氧化还原活性离去基团的双（儿茶酚）二硼和具有芳基 N-羟基邻苯二甲酰亚胺的双（频哪醇）二硼的电子供体-受体复合物（EDA）。这些 DFT 研究的结果显示了 B 的复数比2猫2N,N-二甲基乙酰胺(DMA)应为1:2，这与文献中的实验结果一致。我们进一步提出了反应机理并计算了与每个步骤相关的能量。