bis(η-t-butylcyclopentadienyl)bis(phenylethynyl)zirconium | 119071-20-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: bis(η-t-butylcyclopentadienyl)bis(phenylethynyl)zirconium
• 英文别名: [((C5H4)tBu)2Zr(C2Ph)2]
• CAS: 119071-20-4
• 化学式: C₃₄H₃₆Zr
• 分子量: 535.884
• InChiKey: JZXFSTNFDFKKGG-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

• 作为反应物：
  描述：

  bis(η-t-butylcyclopentadienyl)bis(phenylethynyl)zirconium 在 vanadocene 作用下， 生成 [((C5H4)tBu)2(ZrC4H2)(Ph)2]
  参考文献：
  名称：

  钒多世化学的冒险

  摘要：

  这篇综述调查了 [VCp2] 化学的某些方面。新的有机金属结构说明了钒烯 [VCp2]（和 [V(CO)Cp2]）在有机金属化学中的高潜力。[VCp2] 丰富的氧化还原化学通过将该片段并入各种 C≡C 和 C≡N 键来显示。这种分子方法允许通过有机接头连接两个（或多个）顺磁中心，以构建磁性纳米级有机金属线。[VCp2] 也已在碳化钒 (VC) 陶瓷等材料领域进行了研究，并研究了其作为 8-10 族元素的还原剂以制备 Fe、Rh 和 Pd 胶体的作用。(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005)

  DOI：

  10.1002/ejic.200500371
• 作为产物：
  描述：

  bis(tert-butylcyclopentadienyl)zirconium dichloride 、 (phenylethynyl)sodium 以 乙醚 为溶剂， 以30%的产率得到bis(η-t-butylcyclopentadienyl)bis(phenylethynyl)zirconium
  参考文献：
  名称：

  Erker, Gerhard; Frömberg, Wolfgang; Benn, Reinhard, Organometallics, 1989, vol. 8, # 4, p. 911 - 920

  摘要：

  DOI：

文献信息

• Synthesis and Characterization of [Cp₂V(μ-η²:η⁴-butadiyne)ZrCp‘₂] Heterodimetallic Complexes (Cp‘ = C₅H₄<i>t</i>-Bu, C₅H₄Me). Formation Mechanism and Theoretical (ELF) Evidence for the Existence of Planar Tetracoordinate Carbon (ptC)
  作者：Robert Choukroun、Bruno Donnadieu、Jien-She Zhao、Patrick Cassoux、Christine Lepetit、Bernard Silvi

  DOI：10.1021/om0001218

  日期：2000.5.1

  Reaction of (C5H4R)(2)Zr(C=CPh)(2) (R = Me, t-Bu) with vanadocene Cp2V yields the heterodimetallic complexes Cp2V(mu-eta(2):eta(4)-butadiyne)Zr(C5H4R)(2) (4, R = t-Bu; 5, R = Me). Both compounds have been characterized by elemental analysis, Raman spectroscopy, and magnetic susceptibility. According to the X-ray structure of Cp2V(mu-eta(2):eta(4)-butadiyne)Zr(C(5)H(4)t-Bu)(2) (4), the [Cp2V] and [(C(6)H(4)t-Bu)(2)Zr] metallocene moieties are bonded-to a butadiene framework through the two internal carbon atoms for [Cp2V] and through the two internal and the two external carbon atoms for [(C(5)H(4)t-Bu)(2)Zr]. The distances and angles observed around the internal carbon atoms of the butadiene framework indicate that both carbons are planar and tetracoordinate. These structural considerations are supported by a topological analysis of the electron localization function (ELF). The existence of the (C5H4R)(2)Zr(eta(4):1,2,3,4-PhC=C=C=CPh) (R = H, SiMe3, t-Bu, Me) zirconacyclocumulene species as a key intermediate in the formation of the (Cp2V(mu-eta(2):eta(4)-butadiyne)Zr(C5H4R)(2) heterodimetallic compounds is evidenced by NMR studies of either the formation of such zirconacyclocumulene species by addition to (C5H4R)(2)Zr(C=CPh)(2) of a catalytic amount of Cp2V or of the formation of compounds 4 or 5 by addition of Cp2V to (C5H4R)(2)Zr(eta(4):1,2,3,4-PhC=C=C=CPh) (R = t-Bu, Me, respectively; synthesized from dialkynyl zirconocene complexes (C5H4R)(2)Zr(C=CPh)(2) via h nu daylight). The X-ray structure of the (C5H4R)(2)Zr(C=CPh)(2) (R = H (6), t-Bu (7), SiMe3 (8)) dialkynyl zirconocene complexes is also reported.
• Erker, Gerhard; Frömberg, Wolfgang; Benn, Reinhard, Organometallics, 1989, vol. 8, # 4, p. 911 - 920
  作者：Erker, Gerhard、Frömberg, Wolfgang、Benn, Reinhard、Mynott, Richard、Angermund, Klaus、Krüger, Carl

  DOI：——

  日期：——
• Adventures in Vanadocene Chemistry
  作者：Robert Choukroun、Christian Lorber

  DOI：10.1002/ejic.200500371

  日期：2005.12

  This review surveys some aspects of the chemistry of [VCp2]. The high potential of vanadocene [VCp2] (and [V(CO)Cp2]) in organometallic chemistry is illustrated by new organometallic architectures. The rich redox chemistry of [VCp2] is shown by incorporation of this fragment into various C≡C and C≡N bonds. This molecular approach allows the connection of two (or more) paramagnetic centers through an

  这篇综述调查了 [VCp2] 化学的某些方面。新的有机金属结构说明了钒烯 [VCp2]（和 [V(CO)Cp2]）在有机金属化学中的高潜力。[VCp2] 丰富的氧化还原化学通过将该片段并入各种 C≡C 和 C≡N 键来显示。这种分子方法允许通过有机接头连接两个（或多个）顺磁中心，以构建磁性纳米级有机金属线。[VCp2] 也已在碳化钒 (VC) 陶瓷等材料领域进行了研究，并研究了其作为 8-10 族元素的还原剂以制备 Fe、Rh 和 Pd 胶体的作用。(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005)