(phenyltris((1-adamantylthio)methyl)borate)Ni(CO) | 613668-01-2

• 英文名称: (phenyltris((1-adamantylthio)methyl)borate)Ni(CO)
• CAS: 613668-01-2
• 化学式: C₄₀H₅₆BNiOS₃
• 分子量: 718.583
• InChiKey: YGYOQSHNPNFDCV-QFUPQLTASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  (phenyltris((1-adamantylthio)methyl)borate)Ni(CO) 以 四氢呋喃 为溶剂， 生成 (phenyltris((1-adamantylthio)methyl)borate)Ni(phenyltris((tert-butylthio)methyl)borate)
  参考文献：
  名称：

  A Monomeric Nickel−Dioxygen Adduct Derived from a Nickel(I) Complex and O₂

  摘要：

  The nickel(I) complex [PhTt(Ad)]Ni(CO) (PhTt(Ad), phenyltris((1-adamantylthio)methyl)borate) reacts with O-2 generating a 1:1 species identified as a side-on dioxygen adduct based on its spectroscopic properties as supported by DFT computational results and by its reactivity. The Ni EXAFS data are fit to a S3O2 coordination environment with short Ni-O distances, 1.85 Angstrom. The brown complex displays a rhombic EPR signal with g values of 2.24, 2.19, 2.01. DFT and INDO/S-Cl computations replicate the EXAFS and EPR features and suggest that 2 is a side-on [NiO2](+) complex with geometric and electronic properties that are best rationalized in terms of a highly covalent Ni(II)-superoxo description. [PhTt(Ad)]-Ni(O-2) oxidizes PPh3 to OPPh3, NO to NO3-, and [PhTt(tBu)]Ni(CO) to the nonsymmetric [PhTt(Ad)]Ni(mu-O)(2)Ni[PhTt(tBu)] dimer.

  DOI：

  10.1021/ic049876n