[Cp2Zr(CNCMe3)(C(NCMe3)C(Ph)C(CCPh)P(C6F5)2)][CH3B(C6F5)3] | 958635-85-3

• 英文名称: [Cp2Zr(CNCMe3)(C(NCMe3)C(Ph)C(CCPh)P(C6F5)2)][CH3B(C6F5)3]
• CAS: 958635-85-3
• 化学式: C₁₉H₃BF₁₅*C₄₈H₃₈F₁₀N₂PZr
• 分子量: 1482.04
• InChiKey: KYQIPXUTAOMFJA-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

• 作为产物：
  描述：

  [Cp₂Zr(Me)(C(Ph)C(CCPh)P(C₆F₅)2)] 、 异氰酸叔丁酯 、 三(五氟苯基)硼烷 以 甲苯 为溶剂， 以34%的产率得到[Cp2Zr(CNCMe3)(C(NCMe3)C(Ph)C(CCPh)P(C6F5)2)][CH3B(C6F5)3]
  参考文献：
  名称：

  Formation and Structural and Dynamic Features of Atropisomeric η²-Iminoacyl Zirconium Complexes

  摘要：

  The Cp2ZrCl(mu-1,4-diphenylbutenyne)PX complexes 7a [-P(C6H5)2] and 10 [-P(C6F5)21 insert tertbutylisonitrile into the Zr-C(sp 2) cr bond to yield the N-inside 17 eta(2)-iminoacyl zirconocene complexes 13a and 13b. X-ray crystal structure analysis of complexes 13a and 13b revealed the presence of a chiral atropisomeric structure with a torsion angle of 74.8(2)degrees (13a) and 72.9(6)degrees (13b), respectively, around the central iminoacyl/alkenyl C(sp(2))-C(sp(2)) a bond. In solution an analogous chiral structure is observed. The barrier of interconversion of the enantiomeric atropisomers of 13a and 13b was determined at Delta G(double dagger) (327K) = 14.9 +/- 0.3 kcal mol(-1) (13a) and Delta G(double dagger) (325K) = 14.8 0.3 kcal mol(-1) (13b) by temperature-dependent dynamic NMR spectroscopy. Reaction of 7a and 10 with methyllithium followed by treatment with B(C6F5)3 gave the corresponding cationic zirconocene complexes 12a and 12b. These complexes took up 2 mol equiv of tert-butylisonitrile to yield the cationic N-inside eta(2)-iminoacyl zirconocene systems 14a and 14b as isonitrile adducts. The cationic complexes 14a and 14b are also axially chiral. The barriers of enantiomerization (Delta G(double dagger) (288 K) = 13.1 0 3 kcal mol(-1) (14a), Delta G(double dagger) (293 K) = 13.4 0.3 kcal mol(-1) (14b)) were also determined by dynamic NMR spectroscopy.

  DOI：

  10.1021/om7005968