[(η5:σB-Me2C(cyclopentadienyl)(C2B10H10))Ru(PPh3)(pyridine)] | 1083406-69-2

• 英文名称: [(η5:σB-Me2C(cyclopentadienyl)(C2B10H10))Ru(PPh3)(pyridine)]
• CAS: 1083406-69-2
• 化学式: C₃₃H₄₀B₁₀NPRu
• 分子量: 690.841
• InChiKey: GPQBNXBMFYOHMK-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：

  吡啶 、 [(η5:σB-Me2C(cyclopentadienyl)(C2B10H10))RuH2(PPh3)]*benzene 以 甲苯 为溶剂， 以81%的产率得到[(η5:σB-Me2C(cyclopentadienyl)(C2B10H10))Ru(PPh3)(pyridine)]
  参考文献：
  名称：

  Hydrogen-Mediated Metal−Carbon to Metal−Boron Bond Conversion in Metal−Carboranyl Complexes

  摘要：

  A hydrogen-mediated Ru-C to Ru-B bond conversion was observed experimentally and supported by the theoretical calculations. Treatment of [eta(5):sigma(c)-Me2C(C5H4)(C2B10H10)]Ru(COD) (1) bearing a Ru-C(cage) a bond with PR3 in the presence of H-2 gave Ru-B(cage) bonded complexes [mu(5):sigma(B)-Me2C(C5H4)(C2B10H10)]RuH2(PR3) (R = Cy (2), Ph (3)) (sigma(C): Ru-C(cage) sigma bond; sigma(B): Ru-B(cage) sigma bond). Complex 3 was converted to [eta(5):sigma(B)-Me2C(C5H4)(C2B10H10)]Ru(L-2) in the presence of L-2 (L-2 = dppe (4), PPh3/P(OEt)(3) (5), PPh3/pyridine (6)) via liberation of H-2 upon heating. These complexes were fully characterized by various spectroscopic techniques, elemental analyses, and single-crystal X-ray diffraction studies. DFT calculations show that this conversion process is both kinetically and thermodynamically favorable and requires involvement of a hydride ligand.

  DOI：

  10.1021/ja8067098