([C(CD3)3]3C5H2)2CeC6F5 | 832076-24-1

• 英文名称: ([C(CD3)3]3C5H2)2CeC6F5
• CAS: 832076-24-1
• 化学式: C₄₀H₅₈CeF₅
• 分子量: 827.584
• InChiKey: BPJXHNSDWIURHR-HTAJBYLJSA-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：

  [(1,2,4-tri-tert-butylcyclopentadienyl-d27)(1,2,4-tri-tert-butylcyclopentadienyl(-H)-d26)Ce] 、 五氟苯 以 全氘代环己烷 为溶剂， 生成 ([C(CD3)3]3C5H2)2CeC6F5
  参考文献：
  名称：

  Hydrogen for Fluorine Exchange in C₆F₆ and C₆F₅H by Monomeric [1,3,4-(Me₃C)₃C₅H₂]₂CeH:  Experimental and Computational Studies

  摘要：

  The net reaction of monomeric CP'2CeH [Cp' = 1,3,4-(Me3C)(3)(C5H2)] in C6D6 with C6F6 is CP'2CeF, H-2, and tetrafluorobenzyne. The pentafluoropheny/metallocene, CP'Ce-2(C6F5), is formed as an intermediate that decomposes slowly to CP'2CeF and C6F4 (tetrafluorobenzyne), and the latter is trapped by the solvent C6D6 as a [2+4] cycloadcluct. In C6F5H, the final products are also CP'2CeF and H-2, which are formed from the intermediates CP'Ce-2(C6F5) and CP'Ce-2(2,3,5,6-C6F4H) and from an unidentified metallocene of cerium and the [2+4] cycloadducts of tetra- and trifluorobenzyne with C6D6. The hydride, fluoride, and pentafluoropheny/metallocenes are isolated and characterized by X-ray crystallography. DFT(B3PW91) calculations have been used to explore the pathways leading to the observed products of the exergonic reactions. A key step is a H/F exchange reaction which transforms C6F6 and the cerium hydride into C6F5H and CP'2CeF. This reaction starts by an eta(1)-F-C6F5 interaction, which serves as a hook. The reaction proceeds via a sigma bond metathesis where the fluorine ortho to the hook migrates toward H with a relatively low activation energy. All products observed experimentally are accommodated by pathways that involve C-F and C-H bond cleavages.

  DOI：

  10.1021/ja0451012