[(μ-bis(diphenylphosphino)methane)Co2(CO)4][μ,η-PhCCP(O)(t-Bu)2] | 870074-41-2

• 英文名称: [(μ-bis(diphenylphosphino)methane)Co2(CO)4][μ,η-PhCCP(O)(t-Bu)2]
• CAS: 870074-41-2
• 化学式: C₄₅H₄₅Co₂O₅P₃
• 分子量: 876.757
• InChiKey: OWELMFWTSUYNAV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  双二苯基膦甲烷 以 甲苯 为溶剂， 生成 [(μ-bis(diphenylphosphino)methane)Co2(CO)4][μ,η-PhCCP(O)(t-Bu)2]
  参考文献：
  名称：

  Design, Synthesis, Application, and DFT Investigation of Suzuki−Miyaura Reactions of a Dicobalt Carbonyl-Containing Phosphine Ligand

  摘要：

  The preparation and characterization of a novel dicobalt-containing monophosphine ligand, 4a, is presented. Palladium-catalyzed Suzuki-Miyuara reactions employing 4a/Pd(OAc)(2) were pursued. The optimized reaction conditions were found to start with 1 molar equiv of aryllialides, 1.5-fold of phenylbronic acid, 3-fold of KF in 1 mL of THF, and I mol % of 4a/Pd(OAc)2 as catalytic precursor. The P-31 NMR studies reveal moderate reductive capacity of 4a toward Pd(OAc)(2). The unique bonding mode of 4a toward Pd ensures that the ratio of 4a/Pd is equal to 1:1. Two plausible active species, I and [I-OAc](-), were proposed as the catalytically active species in the Suzuki-Miyaura cross-coupling reaction. The validity of this assumption was examined by P-31 NMR spectra and density functional theory (DFT) means. In addition, we have demonstrated theoretically that the dicobalt moiety of 4a acts as an effective auxiliary in stabilizing the Pd(0) center during catalytic reaction.

  DOI：

  10.1021/om050060j