(C5H4C(CH3)3)2Zr(η(4):1,2,3,4-PhC=C=C=CPh) | 270922-83-3

• 英文名称: (C5H4C(CH3)3)2Zr(η(4):1,2,3,4-PhC=C=C=CPh)
• CAS: 270922-83-3
• 化学式: C₃₄H₃₆Zr
• 分子量: 535.884
• InChiKey: ZNUCIFNYNWGPLK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 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：
  None

反应信息

• 作为反应物：
  描述：

  vanadocene 、 (C5H4C(CH3)3)2Zr(η(4):1,2,3,4-PhC=C=C=CPh) 以 氘代氯仿 为溶剂， 生成 Cp2V(μ-η(2):η(4)-butadiyne)Zr(C5H4(t-Bu))2
  参考文献：
  名称：

  Synthesis and Characterization of [Cp₂V(μ-η²:η⁴-butadiyne)ZrCp‘₂] Heterodimetallic Complexes (Cp‘ = C₅H₄t-Bu, C₅H₄Me). Formation Mechanism and Theoretical (ELF) Evidence for the Existence of Planar Tetracoordinate Carbon (ptC)

  摘要：

  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.

  DOI：

  10.1021/om0001218
• 作为产物：
  描述：

  bis(η-t-butylcyclopentadienyl)bis(phenylethynyl)zirconium 以 氘代甲苯 为溶剂， 生成 (C5H4C(CH3)3)2Zr(η(4):1,2,3,4-PhC=C=C=CPh)
  参考文献：
  名称：

  Synthesis and Characterization of [Cp₂V(μ-η²:η⁴-butadiyne)ZrCp‘₂] Heterodimetallic Complexes (Cp‘ = C₅H₄t-Bu, C₅H₄Me). Formation Mechanism and Theoretical (ELF) Evidence for the Existence of Planar Tetracoordinate Carbon (ptC)

  摘要：

  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.

  DOI：

  10.1021/om0001218