(pentamethylcyclopentadienyl)(carbonyl)2Re(η3-C6H5CHCCC6H5) tetrafluoroborate | 477698-95-6

• 英文名称: (pentamethylcyclopentadienyl)(carbonyl)2Re(η3-C6H5CHCCC6H5) tetrafluoroborate
• CAS: 477698-95-6；477698-97-8
• 化学式: BF₄*C₂₇H₂₆O₂Re
• 分子量: 655.514
• InChiKey: ANAYJICRKFAZEU-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：

  四氟硼酸-二乙醚络合物 、 Cp*(CO)2Re=C(Ph)CCPh 以 二氯甲烷-D2 为溶剂， 生成 (pentamethylcyclopentadienyl)(carbonyl)2Re(η3-C6H5CHCCC6H5) tetrafluoroborate
  参考文献：
  名称：

  Structural Isomers of Aryl-Substituted η³-Propargyl Complexes:  η²-1-Metalla(methylene)cyclopropene and η³-Benzyl Complexes

  摘要：

  Hydride abstraction from C5Me5(CO)(2)Re(eta(2)-PhCequivalent toCCH(2)Ph) (1) gave a 3:1 mixture of eta(3)-propargyl complex [C5Me5(CO)(2)Re(eta(3)-PhCH-Cequivalent toCPh)][BF4] (5) and eta(2)-1 -metalla(methylene)cyclopropene complex [C5Me5(CO)(2)Re(eta(2)-PhC-C=CHPh)][BF4] (6). Observation of the eta(2)-isomer requires 1,3-diaryl substitution and is favored by electron-donating substituents on the C-3-aryl ring. Interconversion of eta(3)-propargyl and eta(2)-1-metalla(methylene)cyclopropene complexes is very rapid and results in coalescence of Cp-* H-1 NMR resonances at about -50 degreesC. Protonation of the alkynyl carbene complex C5Me5(CO)(2)Re=C(Ph)Cequivalent toCPh (22) gave a third isomer, the eta(3)-benzyl complex {C5Me5(CO)(2)Re[eta(3)(alpha,1,2)-endo,syn-C6H5CH(Cequivalent toCC(6)H(5))]}-[BF4] (23) along with small amounts of the isomeric complexes 5 and 6. While 5 and 6 are in rapid equilibrium, there is no equilibration of the eta(3)-benzyl isomer 23 with 5 and 6.

  DOI：

  10.1021/ja020439m