[zirconium(IV)((tBu)CH(η5-C5Me4)(η5-C5H4))(dichloride)] | 793707-41-2

• 英文名称: [zirconium(IV)((tBu)CH(η5-C5Me4)(η5-C5H4))(dichloride)]
• 英文别名: [Zr(t-Bu(H)C(η5-C5Me4)(η5-C5H4))Cl2]；[((t)Bu)HC(η5-C5Me4)(η5-C5H4)]ZrCl2
• CAS: 793707-41-2
• 化学式: C₁₉H₂₆Cl₂Zr
• 分子量: 416.545
• InChiKey: IKTPVDGDVFEFFA-YTNSDAIYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  [zirconium(IV)((tBu)CH(η5-C5Me4)(η5-C5H4))(dichloride)] 、 甲基溴化镁 以 四氢呋喃 为溶剂， 以75%的产率得到[zirconium(IV)((tBu)CH(η5-C5Me4)(η5-C5H4))(dimethyl)]
  参考文献：
  名称：

  合成和反应性的不对称取代的柄-bridged锆络合物：[Zr的{R（H）C（η的X射线晶体结构5 -C 5我4）（η 5 -C 5 H ^ 4）}氯2 ]（R卜= ñ，卜吨）和[锆{卜ñ（H）C（η 5 -C 5我4）（η 5 -C 5 H ^ 4）}（CH 2 PH）2 ]

  摘要：

  二烷基络合物[Zr {R（H）C（η5-C5Me4）（η5-C5H4）} R2'] （R = Pr i，R'= Me（2a），CH 2 Ph（3a）; R = Bu n，R'= Me（2b），CH 2 Ph（3b）; R = Bu t，R'= Me（2c），CH 2 Ph（3c）; R = Ph，R'= Me（2d），CH 2 Ph（上3D）），已经由反应合成柄茂金属二氯化物络合物，[Zr的{R（H）C（η 5 -C 5我4）（η 5 -C5 ħ 4）}氯2 ]（R = PR我（1A），卜Ñ（1B），卜吨（1C）中，Ph（1D）），并且所述烷基Gringard试剂的两个摩尔当量。胩试剂的插入反应，CNC 6 ħ 3我2 -2,6，进入的锆-碳σ键2，得到相应的η 2个-iminoacyl衍生物，[Zr的{R（H）C（η 5 - ç 5我4）（η 5 -C 5 H ^ 4）} {η 2-MeCNC

  DOI：

  10.1016/j.jorganchem.2006.02.039
• 作为产物：
  描述：

  zirconium tetrachloride bis(tetrahydrofuran) complex 、 lithium;potassium;5-(1-cyclopenta-2,4-dien-1-yl-2,2-dimethylpropyl)-1,2,3,4-tetramethylcyclopenta-1,3-diene 以 乙醚 、 甲苯 为溶剂， 生成 [zirconium(IV)((tBu)CH(η5-C5Me4)(η5-C5H4))(dichloride)]
  参考文献：
  名称：

  New Synthon in the Design of ansa-Cyclopentadienyl Ligands with Variable Substitution at the Bridging Atom

  摘要：

  This communication describes the synthesis and structural characterization of a potassium fulvenesubstituted cyclopentadienyl compound which acts as a synthon in the facile preparation of ansa-metallocene complexes with variable substitution at the bridging atom.

  DOI：

  10.1021/om049425a

文献信息

• C-ansa-zirconocene complexes with O/S donor ligands: Novel homoleptic six coordinate 4-mercaptophenolate complex of Zr(IV)
  作者：Antonio Antiñolo、Rafael Fernández-Galán、Noelia Molina、Antonio Otero、Iván Rivilla、Ana M. Rodríguez

  DOI：10.1016/j.ica.2010.07.003

  日期：2010.10

  New C-ansa-zirconocene complexes containing methoxythiophenolate and mercaptophenolate ligands have been synthesized and characterized. The reaction of (HSC6H4-n-OMe) (n = 2, 3 or 4) with [Zr(t-Bu)HC(eta(5)-C5Me4)(eta(5)-C5H4)}Me-2] (1) led to the formation of monosubstituted complexes [Zr(t-Bu) HC(eta(5)-C5Me4)(eta(5)-C5H4)}Me(kappa,S-SC6H4-n-OMe)] (n = 2 (2); n = 3 (3)) and the disubstituted complex [Zr(t-Bu)HC(eta(5)-C5Me4)(eta(5)-C5H4)}(kappa, S-SC6H4-4-OMe)(2)] (4). The complexes [Zr(R)HC(eta(5)-C5Me4)(eta(5)-C5H4)}(kappa,O-OC6H4-4-SH)(2)] (R= t-Bu (6); R = CH2CH=CH2 (7)) and [Zr(eta(5)-C5H4)(2)(OC6H4-n-SH)(2)] (n = 3 (9); n = 4 (10)) have been synthesized using the corresponding dimethyl zirconocene and mercaptophenol. However, the reaction of [Zr(t-Bu)HC(eta(5)-C5Me4)(eta(5)-C5H4)}Cl-2] (11) with 4-mercaptophenol in the presence of NEt3 led to the formation of the first example of a homoleptic six-coordinate mercaptophenolate complex of zirconium, namely [HNEt3](2)[Zr(kappa,O-OC6H4-4-SH)(6)] (12). Complex 12 can be obtained in higher yield by the reaction of ZrCl4 with six equivalents of 4-mercaptophenol and NEt3. The reaction of 12 with [Zr(eta(5)-C5H4) Cl-2(2)] gave the unexpected disubstituted complex [Zr(eta(5)-C5H4)(2)(OC6H4-4-SH)(2)] (10). The molecular structures of 4 and 12 have been determined by single-crystal X-ray diffraction studies. (C) 2010 Elsevier B.V. All rights reserved.