[Fe(η-C5H5)(MeCOB(C6F5)3)(CO)(PCy3)] | 827611-81-4

• 英文名称: [Fe(η-C5H5)(MeCOB(C6F5)3)(CO)(PCy3)]
• CAS: 827611-81-4
• 化学式: C₄₄H₄₁BF₁₅FeO₂P
• 分子量: 984.416
• InChiKey: QODUNEHVWQHRCS-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：

  (η-C5H5)Fe(CO){PCy3}COMe 、 三(五氟苯基)硼烷 以 甲苯 为溶剂， 以85%的产率得到[Fe(η-C5H5)(MeCOB(C6F5)3)(CO)(PCy3)]
  参考文献：
  名称：

  Structural investigations on new iron-acyl derivatives of B(C6F5)3

  摘要：

  Reactions between [Fe(eta-C5H5)(MeCO)(CO)(L)], L = PPh3 (1), PMe3 (2), PPhMe2 (3), PCy3 (4), CO (5), and B(C6F5)(3) give new complexes [Fe(eta-C5H5){MeCOB(C6F5)(3)}(CO)(L)] L = PPh3 (7), PMe3 (8), PPhMe2 (9), PCY3 (10), CO (11), where B(C6F5)(3) coordinates selectively to the O-acyl groups. Hydrolysis of 7 gives [Fe(eta-C5H5){HOB(C6F5)(3)}(CO)(PPh3)] (6). The X-ray structures of 6, 8 and 11 have been determined. Calculations, using density functional theory, demonstrate that the charge transfer to the acyl group on Lewis acid coordination is more significant in the sigma than the pi system. Both effects lead to a lengthening of the acyl C-O bond thus pi populations cannot be inferred from the distance changes. (C) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2004.07.013