[(η5-cyclopentadienyl)2Zr((E)-2,2,9,9-tetramethyl-3,8-diphenyldeca-3,4,5,6,7-pentaene)] | 1310487-93-4

• 英文名称: [(η5-cyclopentadienyl)2Zr((E)-2,2,9,9-tetramethyl-3,8-diphenyldeca-3,4,5,6,7-pentaene)]
• CAS: 1310487-93-4
• 化学式: C₃₆H₃₈Zr
• 分子量: 561.922
• InChiKey: FJMGRBDTTQHHLX-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：
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反应信息

• 作为产物：
  描述：

  Cp2Zr(PMe3)2 、 (E/Z)-2,2,9,9-tetramethyl-3,8-diphenyldeca-3,4,5,6,7-pentaene 以 四氢呋喃 为溶剂， 以23%的产率得到[(η5-cyclopentadienyl)2Zr((E)-2,2,9,9-tetramethyl-3,8-diphenyldeca-3,4,5,6,7-pentaene)]
  参考文献：
  名称：

  Characterization of the E Isomer of Tetrasubstituted [5]Cumulene and Trapping of the Z Isomer as a Zirconocene Complex

  摘要：

  The E isomer of a [5]cumulene derivative, 2,2, 9,9-tetramethyl-3,8-diphenyldeca-3,4,5,6,7-pentaene (1), which was previously believed to be unisolable owing to very fast E/Z isomerization, was isolated and structurally characterized. The Z isomer was trapped as the transition-metal complex 5, and the molecular structure was determined. DFT calculations and an electrochemical study on 1 are also described.

  DOI：

  10.1021/om2002427