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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Density functional studies on diimine chelated palladium complex catalyzed Suzuki-Miyaura cross-coupling reaction: The impact of Lewis base employed in transmetallation process
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Density functional studies on diimine chelated palladium complex catalyzed Suzuki-Miyaura cross-coupling reaction: The impact of Lewis base employed in transmetallation process

机译：二亚胺螯合钯配合物催化的Suzuki-Miyaura交叉偶联反应的密度泛函研究：路易斯碱在金属转移过程中的影响

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摘要

The transmetallation processes of disubstituted diimine (RNCH-CHNR) chelated palladium complexes catalyzed Suzuki-Miyaura cross-coupling reactions of phenyl chloride (PhCl) and phenylboronic acid [B(OH)2Ph] in the presence of diverse Lewis bases (OH~-, F~-, O ~tBu~-, CO_3~(2-) and PO_4~(3-)) were studied by DFT methods with the B3LYP functional. Activation strain model has also been employed to investigate the extent of deformation of the reactants including the catalyst in the transition state. The transmetallation processes for all the cases are exothermic. The energy barriers for the process with multivalent bases are smaller than that of univalent cases, while, the amounts of the released energies are on the opposite course. The high valent oxoanions such as CO_3~(2-) and PO _4~(3-) provide more versatile bonding modes in the processes. The flexibility of diimine either as mono- or bi-dentate ligand in the mechanism provides a valuable channel for lowering the energy barriers of this process. The simplicity and efficiency of this type of ligand make it a potential alternation to the most commonly used phosphine.
机译：双取代二亚胺（RNCH-CHNR）螯合的钯配合物的金属化过程催化了在多种Lewis碱（OH〜-，）存在下苯氯（PhCl）和苯硼酸[B（OH）2Ph]的Suzuki-Miyaura交叉偶联反应。通过具有B3LYP功能的DFT方法研究了F〜-，O〜tBu〜-，CO_3〜（2-）和PO_4〜（3-））。活化应变模型也已经用于研究包括过渡态催化剂在内的反应物的变形程度。在所有情况下，金属转移过程都是放热的。具有多价碱的过程的能垒小于单价情况的能垒，而释放的能量的数量却相反。高价含氧阴离子如CO_3〜（2-）和PO_4〜（3-）在工艺中提供了更多的键合模式。二亚胺作为单齿或双齿配体的柔韧性为降低该过程的能垒提供了宝贵的渠道。这种配体的简单性和效率使其成为最常用的膦的潜在替代品。

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