Cr(η6-benzene)(CO)2(2-picoline) | 1223477-97-1

• 英文名称: Cr(η6-benzene)(CO)2(2-picoline)
• CAS: 1223477-97-1
• 化学式: C₁₄H₁₃CrNO₂
• 分子量: 279.259
• InChiKey: WVRQWCBZBMSEJX-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：

  碳酸甲丙酯 、 苯三羰基铬 、 3-己炔 以 正庚烷 为溶剂， 生成 Cr(η6-benzene)(CO)2(2-picoline)
  参考文献：
  名称：

  Reactivity of the M-(η2-alkyne) bond [M=Cr, W]: A kinetic and DFT study

  摘要：

  The displacement of eta(2)-coordinated 1-hexyne and 3-hexyne by 2-picoline from the Cr(CO)(5), BzCr(CO)(2) and W(CO)(5) fragments was studied. For the Cr systems, the data is consistent with a dissociative mechanism of alkyne displacement from the metal center. For W(CO)(5)(eta(2)-1-hexyne), the alkyne displacement follows a largely associative mechanism. The bond dissociation enthalpies obtained from the kinetic analysis are in good agreement with the values obtained by detailed DFT calculations. The calculations indicate that the energy required for the steric reorganization of the alkyne ligand prior to binding with the metal is an important factor in the determination of the overall metal-(eta(2)-alkyne) bond strength. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2010.01.014