[Re(CO)₃(2-formylpyrrolyl)(triphenylphosphine)] | 1413430-54-2

• 英文名称: [Re(CO)₃(2-formylpyrrolyl)(triphenylphosphine)]
• 英文别名: [Re(CO)₃(2-formylpyrrolyl)PPh₃]
• CAS: 1413430-54-2
• 化学式: C₂₆H₁₉NO₄PRe
• 分子量: 626.622
• InChiKey: CXXKQDBRRBCOPU-UHFFFAOYSA-M

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：

  [Re(CO)4(2-formylpyrrolyl)] 、 三苯基膦 以 正庚烷 为溶剂， 反应 0.5h， 生成 [Re(CO)₃(2-formylpyrrolyl)(triphenylphosphine)] 、 [Re(CO)₄(η1-N-2-formylpyrrolyl)(triphenylphosphine)]
  参考文献：
  名称：

  Mechanism of CO Displacement from an Unusually Labile Rhenium Complex: An Experimental and Theoretical Investigation

  摘要：

  The displacement of a CO ligand from an unusually labile rhenium carbonyl complex containing a bidentate carboxyaldehyde pyrrolyl ligand by PPh3, and pyridine has been investigated. The reaction is found to proceed by an associative, preequilibrium mechanism. Theoretical calculations support the experimental data and provide a complete energetic profile for the reaction. While the Re-CO bond is found to be intrinsically weak in these complexes, it is postulated that the unusual lability of this species is due to the presence of a weak aldehyde Re-O link that can easily dissociate to open a coordination site on the metal center and accommodate an incoming ligand prior to CO loss. The resulting intermediate complex has been identified by IR spectroscopy. The presence of the hemilabile pyrrolyl ligand provides a lower-energy reaction channel for the release of CO and may be of relevance in the design of CO-releasing molecules.

  DOI：

  10.1021/ic302182b