We have synthesised an air-stable Pd(0) catalyst bearing donor and acceptor phosphine ligands (Complex 1). This study revealed the long-term air stability and catalytic property of Complex 1 as a catalyst for cross-coupling reactions, where it was stable in air for eight months. DFT calculations revealed that the acceptor ligands in Complex 1 decreased the HOMO energy level, which provided the observed air stability. Complex 1 successfully served as a catalyst for direct C–H arylation reactions and Suzuki–Miyaura cross-coupling reactions, and catalysed the reaction of a relatively inactive substrate, 2-chrolopyridine, which could not be achieved by conventional, air-stable Pd(0) catalysts. Isolating the intermediates of the coupling reactions revealed that each intermediate possessed the donor ligand (PCy₃), which was determined to be responsible for imparting the high catalytic activity exhibited by Complex 1.

中文翻译：

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带有双膦配体的空气稳定的Pd（0）催化剂：交叉偶联反应中空气稳定性和催化性能的详细评估。

我们已经合成了带有供体和受体膦配体（化合物1）的空气稳定的Pd（0）催化剂。这项研究揭示了络合物1作为交叉偶联反应的催化剂的长期空气稳定性和催化性能，在空气中稳定8个月。DFT计算表明，配合物1中的受体配体降低了HOMO能级，从而提供了观察到的空气稳定性。综合大楼1成功地用作直接C–H芳基化反应和Suzuki–Miyaura交叉偶联反应的催化剂，并催化了相对不活泼的底物2-氯吡啶的反应，这是常规的，空气稳定的Pd（0）无法实现的催化剂。分离偶联反应的中间体表明，每个中间体均具有供体配体（PCy ₃），该配体经确定可赋予复合物1所显示的高催化活性。