Ni₆C(CO)₉(AuPPh₃)₄*THF | 1453194-34-7

• 英文名称: Ni₆C(CO)₉(AuPPh₃)₄*THF
• CAS: 1453194-34-7
• 化学式: C₄H₈O*C₈₂H₆₀Au₄Ni₆O₉P₄
• 分子量: 2525.38
• InChiKey: UOHZABCDKCBHLM-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：

  四氢呋喃 、 三苯基膦氯金 、 [NEt₄]₂[Ni9C(CO)₁₇] 以 四氢呋喃 、 甲苯 为溶剂， 反应 8.0h， 以12%的产率得到Ni₆C(CO)₉(AuPPh₃)₄*THF
  参考文献：
  名称：

  Intramolecular d¹⁰–d¹⁰ Interactions in a Ni₆C(CO)₉(AuPPh₃)₄ Bimetallic Nickel–Gold Carbide Carbonyl Cluster

  摘要：

  The Ni6C(CO)(9)(AuPPh3)(4) bimetallic carbide carbonyl duster was obtained from the reaction of [Ni9C(CO)(17)](2-) with Au(PPh3)Cl. It contains a rare carbon-centered (distorted) Ni6C octahedral core decorated by four Au(PPh3) fragments. These are mu(3)-bonded to four contiguous Ni-3-triangular faces and display weak intramolecular Au center dot center dot center dot Au d(10)-d(10) interactions. The cluster has been characterized in the solid state on two different solvato crystals, i.e., Ni6C(CO)(9)(AuPPh3)(4)center dot THF and Ni6C(CO)(9)(AuPPh3)(4)center dot THF center dot 0.5C(6)H(14). The two solvates show some interesting differences concerning the weak Au center dot center dot center dot Au contacts. Density functional theory calculations have demonstrated that the presence of the two isomers is related to solid-state packing effects and not to the existence of two double minima in the potential energy surface. This, in turn, confirms that Au center dot center dot center dot Au d(10)-d(10) interactions are rather soft and thus influenced also by weak van der Waals forces because of the interaction of the duster with the cocrystallized solvent molecules.

  DOI：

  10.1021/ic401540s