(η(5)-C5Me5)2Nb(O)H | 214692-37-2

• 英文名称: (η(5)-C5Me5)2Nb(O)H
• CAS: 214692-37-2
• 化学式: C₂₀H₃₁NbO
• 分子量: 380.372
• InChiKey: SBOCUBWMKBMLQD-UHFFFAOYSA-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：
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• 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：

  (η(5)-C5Me5)2Nb(O)H 以 not given 为溶剂， 生成 (η(5)-C5Me5)2NbF2
  参考文献：
  名称：

  Syntheses and reactivity of oxo niobocene complexes Cp*2Nb(O)X (X=H, OCH3) and crystal structures of [Cp*2Nb(OH)F]BF4 and Cp*2Nb(O)OC(O)H (Cp*=η5-C5Me5)

  摘要：

  Reaction of Cp-2*NbCl2 (Cp* = eta(5)-C5Me5) with KOH or Ba(OH)(2) . 8H(2)O in THF forms the complexes Cp-2*Nb(=O)X OC = Cl: 2, H: 3). The ratio of 2 and 3 depends on the stoichiometry. If NaOMe is added or MeOH in solution Cp-2*Nb(=O)OMe 4 is formed in good yields. Reactivity studies with 3 and 4 show that the Nb=O as well as the Nb-X unit behave as chemically active sites. Protonation of 3 or 4 with HBF4 is followed by an attack of fluoride (from BF4- anion) to give [Cp-2*Nb(OH)F]BF4 6 and [Cp-2*NbF2]BF4 7. In contrast the reaction of 3 or 4 with HCO2H results in an exchange of X- by formate to give Cp-2*Nb(=O)OC(O)H 8. The crystal structures of 6 and 8 are reported. Electrochemical investigations of 2-4 and 7, 8 reveal reaction pathways for the transformation of 1 into 3. (C) 1998 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(98)00746-3
• 作为产物：
  描述：

  (η(5)-C5Me5)2NbCl2 、 potassium hydroxide 以 四氢呋喃 为溶剂， 以10%的产率得到(η(5)-C5Me5)2Nb(O)H
  参考文献：
  名称：

  Syntheses and reactivity of oxo niobocene complexes Cp*2Nb(O)X (X=H, OCH3) and crystal structures of [Cp*2Nb(OH)F]BF4 and Cp*2Nb(O)OC(O)H (Cp*=η5-C5Me5)

  摘要：

  Reaction of Cp-2*NbCl2 (Cp* = eta(5)-C5Me5) with KOH or Ba(OH)(2) . 8H(2)O in THF forms the complexes Cp-2*Nb(=O)X OC = Cl: 2, H: 3). The ratio of 2 and 3 depends on the stoichiometry. If NaOMe is added or MeOH in solution Cp-2*Nb(=O)OMe 4 is formed in good yields. Reactivity studies with 3 and 4 show that the Nb=O as well as the Nb-X unit behave as chemically active sites. Protonation of 3 or 4 with HBF4 is followed by an attack of fluoride (from BF4- anion) to give [Cp-2*Nb(OH)F]BF4 6 and [Cp-2*NbF2]BF4 7. In contrast the reaction of 3 or 4 with HCO2H results in an exchange of X- by formate to give Cp-2*Nb(=O)OC(O)H 8. The crystal structures of 6 and 8 are reported. Electrochemical investigations of 2-4 and 7, 8 reveal reaction pathways for the transformation of 1 into 3. (C) 1998 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(98)00746-3
• 作为试剂：
  描述：

  异氰酸苯酯 在 (η(5)-C5Me5)2Nb(O)H 作用下， 以 四氢呋喃 为溶剂， 反应 1.0h， 生成 phenyl isocyanate dimer 、 triphenyl isocyanurate
  参考文献：
  名称：

  调查oxoniobocene络合物的反应性的[Cp * 2的Nb（O）R]（CP * =η 5 -C 5我5 ; R = H，OH，OME）朝heterocumulenes：形成氨基甲酸根的和thiocarbamato络合物和催化环化PhNCO的

  摘要：

  的反应的[Cp * 2 NbCl 2 ]（CP * =η 5 -C 5我5）用KOH或Ba（OH）2 ·8H 2在THF O的稍微修改的情况下的影响。除了已知的复杂的[Cp * 2（O）H的Nb]（1），新化合物的[Cp * 2的Nb（O）OH]（2形成）。2与PhNCS的反应产生黄色[Cp * 2 Nb（= O）{SC（O）NHPh}]（3），而PhNCO形成黄色[Cp * 2 Nb（= O）{OC（O）NHPh}]。 （4）。配合物3和4进行了分析和光谱表征。透视两种化合物的衍射分析表明，它们含有要么η 1 -小号-thiocarbamato（3）或η 1 - Ö -carbamato配体（4）与终端NbO组沿。1与1当量的PhNCO的反应主要产生橙色[Cp * 2 NbH {OC（O）NPh}]（5）和大约4的橙色。的分子结构5包含一个niobocene单元，包括η 2 - Ñ

  DOI：

  10.1016/s0022-328x(01)01085-3