meso-[(η(5)-C9H6-1-C(CH3)(C2H5)-o-C6H4-OCH3)2ZrCl2] | 460062-03-7

• 英文名称: meso-[(η(5)-C9H6-1-C(CH3)(C2H5)-o-C6H4-OCH3)2ZrCl2]
• CAS: 460062-03-7
• 化学式: C₄₀H₄₂Cl₂O₂Zr
• 分子量: 716.902
• InChiKey: HIVGVUBLYUUZOR-FFYRYUNVSA-L

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

• 作为产物：
  描述：

  zirconium tetrachloride bis(tetrahydrofuran) complex 、 以 四氢呋喃 、 正己烷 为溶剂， 以10%的产率得到rac-[(η(5)-C9H6-1-C(CH3)(C2H5)-o-C6H4-OCH3)2ZrCl2]*1/2THF
  参考文献：
  名称：

  Synthesis and characterization of planarly chiral nonbridged bis(1-R-indenyl) zirconium dichloride complexes and X-ray structure of rac-[(η5-C9H6-1-C(CH3)2o-C6H4OCH3)2ZrCl2]·THF

  摘要：

  Reactions of the lithium salts of 3-substituted indenes 1, 2 with ZrCl4(THF)(2) gave two series of nonbridged bis(1-substituted)indenyl zirconocene dichloride complexes. Fractional recrystallization from THF-petroleum ether furnished the pure racemic and mesomeric isomers of [(eta(5)-(CH6)-H-9-1-C(R-1)(R-2)-o-C6H4-OCH3)(2)ZrCl2](.)nTHF (R-1 = R-2 = CH3, n = 1, rac-1a and meso-1b; R-1 = CH3, R-2 = C2H5; n = 0.5 or 0. rac-2a and meso-2b), respectively. Complex 1a was further characterized by X-ray diffraction to have a C. symmetrically racemic structure, where the six-member rings of the indenyl parts are oriented laterally and two o-CH3O-C6H2-C(CH3)(2)(-) substituents are oriented to the open side of the metallocene (Ind: bis-lateral, anti; Substituent: bis-central, syn). The four zirconocene complexes are highly symmetrical in solution as characterized by room temperature H-1-NMR. however H-1-H-1 NOESY of meso-1b shows that some of the NOE interactions arise from the two separated indenyl parts of the same molecule, which can only be explained well by taking into account the torsion isomers in solution. (C) 2002 Published by Elsevier Science B.V.

  DOI：

  10.1016/s0022-328x(02)01197-x