(η5-(methoxycarbonyl)cyclopentadienyl)(η4-tetrakis(n-propylthio)cyclopentadienone)cobalt(I) | 851576-96-0

• 英文名称: (η5-(methoxycarbonyl)cyclopentadienyl)(η4-tetrakis(n-propylthio)cyclopentadienone)cobalt(I)
• CAS: 851576-96-0
• 化学式: C₂₄H₃₅CoO₃S₄
• 分子量: 558.797
• InChiKey: MTIAXSATSJPBJC-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：

  (η5-(methoxycarbonyl)cyclopentadienyl)(η4-tetrakis(n-propylthio)cyclobutadiene)cobalt(I) 、 一氧化碳 以 萘烷 为溶剂， 以17%的产率得到(η5-(methoxycarbonyl)cyclopentadienyl)(η4-tetrakis(n-propylthio)cyclopentadienone)cobalt(I)
  参考文献：
  名称：

  CpCo-Stabilized Cyclopentadienones from Cyclobutadiene Complexes:  Experimental and Theoretical Investigations

  摘要：

  The reaction of 1,4,8,11-tetrathiacyclotetradeca-2,9-diyne (7) with C5H4(CO2Me)Co(CO)(2) (8) and C5H4(SiMe3)Co(CO)(2) (10) led to the tricyclic cyclopentadienone complexes 9 and 11. In both species the CO was inserted into a former triple bond. This observation led to the preparation of the tetrathiaalkyl- and tetrathiaaryl-substituted C5H4(CO2Me)Co-capped cyclobutadiene complexes 23 and 27-30. When these compounds were heated under a pressurized CO atmosphere at 170 degrees C, the corresponding cyclopentadienone complexes 9, 15, and 31-33 were formed. Model calculations at the B3LYP level of theory on tetrasubstituted (R = CH3, SH, (CH2)(3), S-CH2-S) CpCo-capped cyclobutadiene complexes showed that the substitution, especially by SH and S-CH2-S, considerably lowered the energy of the assumed intermediate metallacycles 35 and 36, which opens the possibility of reaction.

  DOI：

  10.1021/om050048r