[ZrCl(CH2CH3)((η(5)-C5H3)2[Si(CH3)2]2)] | 191615-79-9

• 英文名称: [ZrCl(CH2CH3)((η(5)-C5H3)2[Si(CH3)2]2)]
• 英文别名: ZrCl[μ-((SiMe2)2(η(5)-C5H3)2)](Et)
• CAS: 191615-79-9
• 化学式: C₁₆H₂₃ClSi₂Zr
• 分子量: 398.207
• InChiKey: HWXRORYAHHQVLM-UHFFFAOYSA-M

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：
  None
• 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：

  [ZrCl(CH2CH3)((η(5)-C5H3)2[Si(CH3)2]2)] 、 lithium phenylacetylide 以 四氢呋喃 为溶剂， 以64%的产率得到
  参考文献：
  名称：

  乙烯基和炔基锆络合物与二氢-[1,1'，2,2'-双（二甲基硅烷二基）二环戊二烯基]配体的反应性

  摘要：

  的氯乙基乙烯化和二氯锆配合物[Zr的（CPSI 2 CP）CLX]（CPSI 2 CP = 1,1'，2,2' - （森达2）2（η 5 -C 5 H ^ 3）2 ; X =的Et，Cl）的用Mg（CHCH的一个或二当量2）氯，得到新zirconacyclopentane [锆（CPSI 2 CP）{η 2 -CH 2 （CH 2）2 CH 2 }]和（ η 4 -丁二烯）合锆[Zr的（CPSI 2 CP）{η 4-（丁二烯）}]配合物。PhCCPh的甲苯溶液，以得到zirconacyclopentadiene衍生物zirconacyclopentane化合物的加成中，[Zr（CPSI 2 CP）{η 2 - （CPhCPhCPhCPh）}]。氯乙基锆配合物与LiCCPh的反应得到炔基化合物[Zr（CpSi 2 Cp）Et（CCPh）]与CN（2,6-Me 2 C 6 H

  DOI：

  10.1016/s0022-328x(99)00633-6
• 作为产物：
  描述：

  bis[(μ-dimethylsilyl)(η5-cyclopentadienyl)]dichlorozirconium 、 乙基氯化镁 以 四氢呋喃 为溶剂， 以80%的产率得到[ZrCl(CH2CH3)((η(5)-C5H3)2[Si(CH3)2]2)]
  参考文献：
  名称：

  β-Hydrogen-Containing Zirconium Alkyls with the Doubly-Bridged Bis(dimethylsilanediyl)dicyclopentadienyl Ligand. X-ray Molecular Structures of [Zr{(SiMe₂)₂(η⁵-C₅H₃)₂}ClEt] and [Zr{(SiMe₂)₂(η⁵-C₅H₃)₂}Et]₂(μ-CH₂CH₂)

  摘要：

  Alkylation of [Zr(CpSi2Cp)Cl-2] (CpSi2Cp = (eta(5)-C5H3)(2)[Si(CH3)(2)](2) with 1 equiv of RMgCl in THF at 10 degrees C gave the monoalkylated complexes [Zr(CpSi2Cp)ClR] (R = Et, n-Pr, i-Pr) in 80% yield, the isopropyl complex isomerizing to the n-propyl derivative above 10 degrees C. Addition of a second equivalent or an excess amount of the akylating agent resulted in the formation of the dialkyl compounds [Zr(CpSi2Cp)R-2] (R = Et, n-Pr). Hydrolysis of [Zr(CpSi2Cp)ClR] led to the mu-oxo dinuclear complex [{Zr(CpSi2Cp)Cl}(2)(mu-O)]. Thermal decomposition of THF solutions of [Zr(CpSi2Cp)ClR] takes place with the evolution of an equimolar amount of alkane and alkene and the formation of [Zr(CpSi2Cp)Cl-2] and an unidentified residue. Formation of [Zr(CpSi2Cp)Et-2] is always accompanied by decomposition with the evolution of ethane to give [{Zr(CpSi2Cp)Et}(2)(mu-CH2=CH2)] in 70% yield. A similar behavior was observed for [Zr(CpSi2Cp)(n-Pr)(2)]. All of the compounds were characterized by elemental analysis and NMR spectroscopy, and the molecular structures of [Zr(CpSi2Cp)ClEt] and [{Zr(CpSi2Cp)Et}(2)(mu-CH2=CH2)] were studied by X-ray diffraction methods. Density functional calculations on the model compound [{ZrCp2Me}(2)(mu-CH2=CH2)] satisfactorily reproduce d(C-C) = 1.482, d1(Zr-C) = 2.327 Angstrom, and d2(Zr-C) = 2.506 Angstrom, the geometry found experimentally.

  DOI：

  10.1021/om9610509

文献信息

• Insertion of isocyanides into zirconium-alkyl bonds of di-ansa-zirconocene complexes. X-ray molecular structure of Zr{(SiMe2)2(η5−C5H3)2}Cl{η2−C(i−Pr)N(2,6-Me2C6H3)
  作者：Antonio M. Barriola、Ana M. Cano、Tomás Cuenca、Francisco J. Fernández、Pilar Gómez-Sal、Antonio Manzanero、Pascual Royo

  DOI：10.1016/s0022-328x(97)00155-1

  日期：1997.9

  New dicyclopentadienyl iminoacyl zirconium complexes have been prepared and characterized by NMR spectroscopy. The reaction of [Zr(SiMe2)(2)(eta(5)-C5H3)(2)}Me-2] with CNR (R = 2,6-Me2C6H3, t-Bu) yields [Zr(SiMe2)(2)(eta(5)-C5H3)(2)}Me(eta(2)-CMeNR)] (R = 2,6-Me2C6H3, t-Bu), which reacts with a stoichiometric amount of water to give the mu-oxo dimers [Zr(SiMe2)(2)(eta(5)-C5H3)(2)}(eta(2)-CMeNR)](2)(mu-O) (R = 2,6-Me2C6H3, t-Bu). The chloro neophyl complex [Zr(SiMe2)(2)(eta(5)-C5H3)(2)}Cl(CH2CMe2Ph)] and other beta-hydrogen containing zirconium chloro alkyls [Zr(SiMe2)(2)(eta(5)-C5H3)(2)}ClR] (R = Et, n-Pr, i-Pr) react with CN(2,6-Me2C6H3) to yield the related chloro iminoacyl complexes [Zr(SiMe2)(2)(eta(5)-C5H3)(2)}Cleta(2)-CRN(2,6-Me2C6H3)}] (R = Et, n-Pr, i-Pr), whereas no reaction was observed when CN(t-Bu) was used. All the new iminoacyl complexes were characterized by H-1 and C-13 NMR spectroscopy and the X-ray molecular structure of [Zr(SiMe2)(2)(eta(5)-C5H3)(2)}Cleta(2)-C(i-Pr)N(2,6-Me2C6H3)}] was studied by diffraction methods to prove the expected 'inside' coordination of the iminoacyl nitrogen atom. (C) 1997 Elsevier Science S.A.