Insights into the Catalytic Activity of [Pd(NHC)(cin)Cl] (NHC=IPr, IPrCl, IPrBr) Complexes in the Suzuki–Miyaura Reaction,ChemCatChem

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Insights into the Catalytic Activity of [Pd(NHC)(cin)Cl] (NHC=IPr, IPrCl, IPrBr) Complexes in the Suzuki–Miyaura Reaction
ChemCatChem ( IF 3.8 ) Pub Date : 2017-12-19 , DOI: 10.1002/cctc.201701279
Frédéric Izquierdo _{1,

2} , Caroline Zinser ₂ , Yury Minenkov ₃ , David B. Cordes ₂ , Alexandra M. Z. Slawin ₂ , Luigi Cavallo ₃ , Fady Nahra ₄ , Catherine S. J. Cazin ₄ , Steven P. Nolan _{4,

5}

Affiliation

The influence of C^4,5‐halogenation on palladium N‐heterocyclic carbene complexes and their activity in the Suzuki–Miyaura reaction were investigated. Two [Pd(NHC)(cin)Cl] complexes bearing IPr^Cl and IPr^Br ligands (IPr=1,3‐bis(2,6‐diisopropyl‐phenyl)imidazol‐2‐ylidene; cin=cinnamyl) were synthesized. After determining the electronic and steric properties of these ligands, their properties were compared to those of [Pd(IPr) (cin)Cl]. The three palladium complexes were studied by using DFT calculations to delineate their behavior in the activation step leading to the putative 12‐electron active catalyst. Experimentally, their catalytic activity in the Suzuki–Miyaura reaction involving a wide range of coupling partners (30 entries) at low catalyst loading was studied.

中文翻译：

铃木-Miyaura反应中[Pd（NHC）（cin）Cl]（NHC = IPr，IPrCl，IPrBr）配合物催化活性的见解

研究了C ^4,5卤代化对钯N-杂环卡宾配合物及其在Suzuki-Miyaura反应中的活性的影响。两种带有IPr ^Cl和IPr ^Br的[Pd（NHC）（cin）Cl]配合物合成了配体（IPr = 1,3-双（2,6-二异丙基-苯基）咪唑-2-亚基; cin =肉桂基）。在确定这些配体的电子和空间特性后，将它们的特性与[Pd（IPr）（cin）Cl]进行比较。通过使用DFT计算研究了三种钯配合物，以描绘它们在导致推定的12电子活性催化剂的活化步骤中的行为。通过实验，研究了它们在低催化剂负载下在Suzuki-Miyaura反应中的催化活性，该反应涉及广泛的偶联伙伴（30个条目）。

更新日期：2017-12-19

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