(η(5)-C5Me5)HfF3 | 165730-01-8

• 分子结构分类: 有机化合物 - 碳氢化合物 - 芳香烃
• 英文名称: (η(5)-C5Me5)HfF3
• 英文别名: Hafnium(4+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;trifluoride
• CAS: 165730-01-8
• 化学式: C₁₀H₁₅F₃Hf
• 分子量: 370.714
• InChiKey: SPDJOFACRSCPMD-UHFFFAOYSA-K

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

• 作为反应物：
  描述：

  (η(5)-C5Me5)HfF3 、 三甲基铝 以 正己烷 为溶剂， 以85%的产率得到(η5-C5Me5)Hf(CH3)3
  参考文献：
  名称：

  Reactions of (η⁵-C₅Me₅)ZrF₃, (η⁵-C₅Me₄Et)ZrF₃, (η⁵-C₅Me₅)₂ZrF₂, (η⁵-C₅Me₅)HfF₃, and (η⁵-C₅Me₅)TaF₄ with AlMe₃. Structure of the First Hafnium−Aluminum−Carbon Cluster

  摘要：

  The reaction of Cp*ZrF3 (1) (Cp* = eta(5)-C(5)Me(5)) and AlMe(3) resulted in the formation of cis-{[Cp*ZrMe(mu(2)-F)][(mu(2)-F)(2)AlMe(2)]}(2) (6) and [(Cp*Zr)(3)Al(6)Me(8)(mu(3)-CH2)(2)(mu(4)-CH)(4)(mu(3)-CH)] (7), respectively. Analogously, (eta(5)-C(5)Me(4)Et)ZrF3 (3) reacts with AlMe(3) in a molar ratio of 1:5 with I methane elimination to give the Zr3Al6C7 cluster of composition {[(eta(5)-C(5)Me(4)Et)Zr](3)Al(6)Me(8)(mu(3)-CH2)(2)(mu(4)-CH)(4)(mu(3)-CH)} (8), which has been characterized by elemental analysis and H-1 NMR and mass spectrometry. Reaction of 2 equiv of AlMe(3) with CP*2ZrF2 (2) leads quantitatively to Cp*(2)ZrMe(2) (12). Reaction of Cp*HfF3 (4) with AlMe(3) in an equimolar ratio gives {[Cp*HfMe (mu(2)-F)][(mu(2)-F)(2)AlMe(2)]}(2) (9) stereospecifically as its cis isomer in high yield. 9 crystallizes in the space group P2(1)/c with four molecules in the elemental cell (Z = 16). From the reaction of 1 equiv of Cp*HfF3 (4) with 3 equiv of AlMe(3), Cp*HfMe(3) (10) can be obtained in a yield of 85%. As a byproduct of this reaction the Hf3Al6C7 cluster [(Cp*Hf)(3)Al(6)Me(8)(mu(3)-CH2)(2)(mu(4)-CH)(4)(mu(3)-CH)] (11) can be isolated in a yield of 5%. The characterization of 11 by single-crystal X-ray diffraction and H-1, C-13 NMR and mass spectroscopic data will be discussed. Cp*TaF4 (5) reacts with a 5-fold excess of AlMe(3), leading quantitatively to Cp*TaMe(4) (13) without further decomposition via C-H activation processes.

  DOI：

  10.1021/om950590n
• 作为产物：
  描述：

  (η5-C5Me5)Hf(CH3)3 、 氟化羟基可力定 以 甲苯 为溶剂， 以88%的产率得到(η(5)-C5Me5)HfF3
  参考文献：
  名称：

  2,4,6-Trimethylpyridine–bishydrofluoride: a novel fluorinating reagent for organo transition-metal alkyls

  摘要：

  Complexes [M(eta(5)-C(5)Me(5))F-3] (M = Zr 2, Hf 5), [Zr(eta(5)-C5H5)F-2] 7 and [Hf(eta(5)-C(5)Me(5))(2)F-2] 8 are obtained by treating the corresponding metal alkyls with [tmpy .(HF)(2)] (tmpy = 2,4,6-trimethylpyridine); using an excess of [tmpy .(HF)(2)] in the preparation of 2 and 5 leads to the complexes [Htmpy][{M(eta(5)-C(5)Me(5))F-2}(mu-F)(3)] (M = Zr 3, Hf 6), respectively and a crystal structure determination of 3 confirms its ionic nature; [Ti(eta(5)-C(5)Me(5))Cl2F] 10 and 2 were synthesised also from their corresponding alkyls by alkyl-fluorine exchange using Me(3)SnF.

  DOI：

  10.1039/cc9960000029

文献信息

• First Mixed Fluoro−Chloro Group 4 Organometallics:  Synthesis and Spectroscopic and Structural Characterization of [{(C₅Me₅)ZrF₂Cl}₄], [{(C₅Me₅)HfF₂Cl}₄], [(C₅Me₅)₄Zr₄(μ-F)₂(μ-F₂)₂(μ-Cl)₂Cl₄], [(C₅Me₅)₄Hf₄(μ-F)₂(μ-F₂)₂(μ-Cl)₂Cl₄], [(C₅Me₄Et)₂ZrClF], and [(C₅Me₅)₂HfClF]
  作者：Eamonn F. Murphy、Thomas Lübben、Axel Herzog、Herbert W. Roesky、Alojz Demsar、Mathias Noltemeyer、Hans-Georg Schmidt

  DOI：10.1021/ic950822a

  日期：1996.1.1

  [(C(5)Me(5))MF(3)}(4)] (M = Zr, Hf) react smoothly with Me(3)SiCl in CH(2)Cl(2) at room temperature to give [(C(5)Me(5))ZrF(2)Cl}(4)] (1) and [(C(5)Me(5))HfF(2)Cl}(4)] (2), respectively, in high yield. Treatment of [(C(5)Me(5))MF(3)}(4)] (M = Zr, Hf) with Me(2)AlCl in toluene gives mixtures of 1 and [(C(5)Me(5))(4)Zr(4)(&mgr;-F)(2)(&mgr;-F(2))(2)(&mgr;-Cl)(2)Cl(4)] (3), and 2 and [(C(5)Me(5))(4)Hf(4)(&mgr;

  四元[[（（C（5）Me（5））MF（3）}（4）]（M = Zr，Hf）在室温下与Me（3）SiCl在CH（2）Cl（2）中平稳反应给出[（C（5）Me（5））ZrF（2）Cl}（4）]（1）和[（C（5）Me（5））HfF（2）Cl}（4）]（ 2）分别以高产。用甲苯中的Me（2）AlCl处理[（C（5）Me（5））MF（3）}（4）]（M = Zr，Hf）得到1和[[C（5）Me （5））（4）Zr（4）（＆mgr; -F）（2）（＆mgr; -F（2））（2）（＆mgr; -Cl）（2）Cl（4）]（3），和2和[[C（5）Me（5））（4）Hf（4）（＆mgr; -F）（2）（＆mgr; -F（2））（2）（＆mgr; -Cl）（2 ）Cl（4）]（4）的摩尔比分别约为1：1。茂金属型配合物[（C（5）Me（4）Et）（2）ZrCl（2）]和[（C（5）Me（5））（2）HfCl（2）]与1当量的Me（