[NBu4][Ni(C6F5)3(η2-C2H4)] | 861113-86-2

• 英文名称: [NBu4][Ni(C6F5)3(η2-C2H4)]
• CAS: 861113-86-2
• 化学式: C₁₆H₃₆N*C₂₀H₄F₁₅Ni
• 分子量: 830.386
• InChiKey: AWCKSBZBIBWEGI-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：

  乙烯 、 [NBu4]2[Ni(C6F5)4] 在 B(C₆F₅)3 作用下， 以 二氯甲烷 为溶剂， 生成 [NBu4][Ni(C6F5)3(η2-C2H4)]
  参考文献：
  名称：

  All-Organometallic Analogues of Zeise's Salt for the Three Group 10 Metals

  摘要：

  Ethene has been found to be able to split the electron-deficient pentafluorophenyl bridging system in [NBu4](2)[{M(C6F5)(2)}(mu-C6F5)(2)] to give the corresponding mononuclear compounds [NBu4][M(C6F5)(3)(eta(2)-C2H4)] (M = Pt (1), Pd (2)) in reasonable yield. Compounds 1 and 2 are well-behaved species and have been isolated and characterized by analytical and spectroscopic methods. The crystal structure of 2, as established by X-ray diffraction methods, reveals that the Pd atom is in an approximately SP-4 environment defined by the ipso-C atoms of the three sigma-bound C6F5 groups (C6F5-kappa(1)) and the midpoint between the doubly bonded C atoms of the metal T-bound ethene molecule (eta(2)-C2H4). The ethene molecule is coordinated upright, and the C=C bond length (133.6(6) pm) is the same as in the free ligand (133.7(2) pm). The nickel homologue [NBu4][Ni(C6F5)(3)(eta(2)-C2H4)] (3), formed by the low-temperature reaction of [NBu4](2)[Ni(C6F5)(4)] with B(C6F5)(3) in the presence of C2H4, could not be isolated but only spectroscopically detected in solution. The experimentally established stability of the [M(C6F5)(3)(eta(2)-C2H4)](-) species has been found to follow the trend calculated by DFT methods for the M-(eta(2)-C2H4) bond strength: Pt > Pd > Ni. Furthermore, quantitative estimates of back-bonding in the [M(C6F5)(3)(eta(2)-C2H4)](-) and [MCl3(eta(2)-C2H4)](-) anions were obtained using NBO analyses of electron populations of the relevant donor-acceptor orbitals and the second-order stabilization energy associated with the charge transfer (CT) interactions describing the back-bonding phenomenon.

  DOI：

  10.1021/om0502077