(Si(o-C6H4PiPr2)3)Fe[((13)CO)Na(THF)3] | 1277179-23-3

• 英文名称: (Si(o-C6H4PiPr2)3)Fe[((13)CO)Na(THF)3]
• CAS: 1277179-23-3
• 化学式: C₄₉H₇₈FeNaO₄P₃Si
• 分子量: 931.988
• InChiKey: HVQMFNXQAPQNBF-JNXUMDIESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 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：
  None
• 拓扑面积：
  None
• 氢给体数：
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• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  三氟甲磺酸三甲基硅酯 、 (Si(o-C6H4PiPr2)3)Fe[((13)CO)Na(THF)3] 以 四氢呋喃 为溶剂， 生成 [(Si(o-C6H4PiPr2)3)Fe((13)COSiMe3)]
  参考文献：
  名称：

  Silylation of Iron-Bound Carbon Monoxide Affords a Terminal Fe Carbyne

  摘要：

  A series of monocarbonyl iron complexes in the formal oxidation states 0, +1, and +2 are accessible when supported by a tetradentate tris(phosphino)silyl ligand (SiPiPr 3 = [Si(o-C(6)H(4)PiPr(2))(3)](-)). X-ray diffraction (XRD) studies of these carbonyl complexes establish little geometrical change about the iron center as a function of oxidation state. It is possible to functionalize the terminal CO ligand of the most reduced carbonyl adduct by addition of SiMe3+ to afford a well-defined iron carbyne species, (SiP3iPr)Fe equivalent to C-OSiMe3. Single-crystal XRD data of this iron carbyne derivative reveal an unusually short Fe equivalent to C-OSiMe3 bond distance (1.671(2) angstrom) and a substantially elongated C-O distance (1.278(3) angstrom), consistent with Fe-C carbyne character. The overall trigonal bipyramidal geometry of (SiP3iPr)Fe equivalent to C-OSiMe3 compares well with that of the corresponding carbonyls, (SiP3iPr)Fe(CO)(-), (SiP3iPr)Fe(CO), and (SiP3iPr)Fe(CO)(+). Details regarding the electronic structure of the carbyne complex have been explored via the collection of comparative Mossbauer data for all of the complexes featured and also via DFT calculations. In sum, these data point to a strongly a-accepting Fischer-type carbyne ligand that confers stability to a low-valent iron(0) rather than high-valent iron(IV) center.

  DOI：

  10.1021/ja109678y
• 作为产物：
  描述：

  四氢呋喃 、 sodium naphthalenide 、 [(Si(o-C6H4PiPr2)3)Fe((13)CO)] 以 四氢呋喃 为溶剂， 生成 (Si(o-C6H4PiPr2)3)Fe[((13)CO)Na(THF)3]
  参考文献：
  名称：

  Silylation of Iron-Bound Carbon Monoxide Affords a Terminal Fe Carbyne

  摘要：

  A series of monocarbonyl iron complexes in the formal oxidation states 0, +1, and +2 are accessible when supported by a tetradentate tris(phosphino)silyl ligand (SiPiPr 3 = [Si(o-C(6)H(4)PiPr(2))(3)](-)). X-ray diffraction (XRD) studies of these carbonyl complexes establish little geometrical change about the iron center as a function of oxidation state. It is possible to functionalize the terminal CO ligand of the most reduced carbonyl adduct by addition of SiMe3+ to afford a well-defined iron carbyne species, (SiP3iPr)Fe equivalent to C-OSiMe3. Single-crystal XRD data of this iron carbyne derivative reveal an unusually short Fe equivalent to C-OSiMe3 bond distance (1.671(2) angstrom) and a substantially elongated C-O distance (1.278(3) angstrom), consistent with Fe-C carbyne character. The overall trigonal bipyramidal geometry of (SiP3iPr)Fe equivalent to C-OSiMe3 compares well with that of the corresponding carbonyls, (SiP3iPr)Fe(CO)(-), (SiP3iPr)Fe(CO), and (SiP3iPr)Fe(CO)(+). Details regarding the electronic structure of the carbyne complex have been explored via the collection of comparative Mossbauer data for all of the complexes featured and also via DFT calculations. In sum, these data point to a strongly a-accepting Fischer-type carbyne ligand that confers stability to a low-valent iron(0) rather than high-valent iron(IV) center.

  DOI：

  10.1021/ja109678y