| 1340586-43-7

• 分子结构分类: 有机化合物 - 有机氮化合物
• CAS: 1340586-43-7
• 化学式: C₃₂H₃₆N₂P₂
• 分子量: 510.599
• InChiKey: SOUASRXOMDOLLG-TYHGNQNSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.29
• 重原子数：
  36.0
• 可旋转键数：
  8.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  6.48
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  [Ni(acetonitrile)6](tetrafluoroborate)2*0.5acetonitrile 、 以 乙腈 为溶剂， 以76%的产率得到(Ni(C₈H₁₇P(CH₂N(C₆H₅)CH₂)2PC₈H₁₇)2(CH₃CN))⁽²⁺⁾*2BF₄^(1-)=(Ni(C₈H₁₇P(CH₂N(C₆H₅)CH₂)2PC₈H₁₇)2(CH₃CN))(BF₄)2
  参考文献：
  名称：

  Studies of a Series of [Ni(P^R₂N^Ph₂)₂(CH₃CN)]²⁺ Complexes as Electrocatalysts for H₂ Production: Substituent Variation at the Phosphorus Atom of the P₂N₂ Ligand

  摘要：

  A series of [Ni((P2N2Ph)-N-R)(2)(CH3CN)](BF4)(2) complexes containing the cyclic diphosphine ligands [(P2N2ph)-N-R = 1,5-diaza-3,7-diphosphacyclooctane; R = benzyl (Bn), n-butyl (n-Bu), 2-phenylethyl (PE), 2,4,4-trimethylpentyl (TP), and cyclohexyl (Cy)] have been synthesized and characterized. X-ray diffraction studies reveal that the cations of [Ni((P2N2Ph)-N-Bn)(2)(CH3CN)](BF4)(2) and [Ni((P2n-BuN2Ph))(2)(CH3CN)](BF4)(2) have distorted trigonal bipyramidal geometries. The Ni(0) complex [Ni((P2N2Ph)-N-Bn)(2)] was also synthesized and characterized by X-ray diffraction studies and shown to have a distorted tetrahedral structure. These complexes, with the exception of [Ni((P2N2Ph)-N-Cy)(2)(CH3CN)](BF4)(2), all exhibit reversible electron transfer processes for both the Ni (II/I) and Ni(I/0) couples and are electrocatalysts for the production of H-2 in acidic acetonitrile solutions. The heterolytic cleavage of H-2 by [Ni((P2N2Ph)-N-R)(2)(CH3CN)](BF4)(2) complexes in the presence of p-anisidine or p-bromoaniline was used to determine the hydride donor abilities of the corresponding [HNi((P2N2Ph)-N-R)(2)](BF4) complexes. However, for the catalysts with the most bulky R groups, the turnover frequencies do not parallel the driving force for elimination of H-2, suggesting that steric interactions between the alkyl substituents on phosphorus and the nitrogen atom of the pendant amines play an important role in determining the overall catalytic rate.

  DOI：

  10.1021/ic201461a
• 作为产物：
  描述：

  单-苯基乙基膦 以 乙醇 为溶剂， 反应 60.0h， 生成
  参考文献：
  名称：

  Studies of a Series of [Ni(P^R₂N^Ph₂)₂(CH₃CN)]²⁺ Complexes as Electrocatalysts for H₂ Production: Substituent Variation at the Phosphorus Atom of the P₂N₂ Ligand

  摘要：

  A series of [Ni((P2N2Ph)-N-R)(2)(CH3CN)](BF4)(2) complexes containing the cyclic diphosphine ligands [(P2N2ph)-N-R = 1,5-diaza-3,7-diphosphacyclooctane; R = benzyl (Bn), n-butyl (n-Bu), 2-phenylethyl (PE), 2,4,4-trimethylpentyl (TP), and cyclohexyl (Cy)] have been synthesized and characterized. X-ray diffraction studies reveal that the cations of [Ni((P2N2Ph)-N-Bn)(2)(CH3CN)](BF4)(2) and [Ni((P2n-BuN2Ph))(2)(CH3CN)](BF4)(2) have distorted trigonal bipyramidal geometries. The Ni(0) complex [Ni((P2N2Ph)-N-Bn)(2)] was also synthesized and characterized by X-ray diffraction studies and shown to have a distorted tetrahedral structure. These complexes, with the exception of [Ni((P2N2Ph)-N-Cy)(2)(CH3CN)](BF4)(2), all exhibit reversible electron transfer processes for both the Ni (II/I) and Ni(I/0) couples and are electrocatalysts for the production of H-2 in acidic acetonitrile solutions. The heterolytic cleavage of H-2 by [Ni((P2N2Ph)-N-R)(2)(CH3CN)](BF4)(2) complexes in the presence of p-anisidine or p-bromoaniline was used to determine the hydride donor abilities of the corresponding [HNi((P2N2Ph)-N-R)(2)](BF4) complexes. However, for the catalysts with the most bulky R groups, the turnover frequencies do not parallel the driving force for elimination of H-2, suggesting that steric interactions between the alkyl substituents on phosphorus and the nitrogen atom of the pendant amines play an important role in determining the overall catalytic rate.

  DOI：

  10.1021/ic201461a