fac-[Ta(C5Me5)Me2(κ(3)-diethylene glycolate)] | 903504-44-9

• 英文名称: fac-[Ta(C5Me5)Me2(κ(3)-diethylene glycolate)]
• 英文别名: fac-[Ta(Cp*)Me2(κ(3)-digol)]
• CAS: 903504-44-9；903562-17-4
• 化学式: C₁₆H₂₉O₃Ta
• 分子量: 450.352
• InChiKey: FRQJZEFQOFNUAG-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：

  tris(pentafluorophenyl)borane hydrate 、 fac-[Ta(C5Me5)Me2(κ(3)-diethylene glycolate)] 以 甲苯 为溶剂， 以75%的产率得到[Ta(Cp*)(OB(C6F5)3)(κ(3)-digol)]
  参考文献：
  名称：

  fac versus mer Coordination for a Tridentate Diethylene Glyclolate Ligand in Tantalum Complexes:  A Combined Experimental and Theoretical Study

  摘要：

  A series of new tantalum-digol (digol = diethylene glycolate) complexes TaCp* Cl-2(kappa(3)- digol) (1), TaCp* Me-2(kappa(3)-digol) (2), TaCp* ClMe(kappa(3)-digol) ( 3), and TaCp* Me(OTf)(kappa(3)-digol) (OTf = triflate) (4) have been synthesized. Treatment of 2 with 1 equiv of H2O center dot B(C6F5)(3) enabled the synthesis of a tantalumoxo borane-stabilized complex, TaCp* {O, B(C6F5)(3)}(kappa(3)-digol) (5). Insertion processes into the methyl groups of complexes 2, 3, and 4 were not observed upon reaction with CO or isocyanides. In contrast, complex 4 reacted slowly with 1 equiv of xylylisocyanide (xylyl = 2,6- dimethylphenyl) to yield the dicationic aminocarbene complex [TaCp* {C(Me) NH(xylyl)}(OH2)(kappa(3)-digol)][OTf](2) ( 6). All products were characterized by NMR spectroscopy and elemental analysis. The single-crystal structures of 1, 5, and 6 were determined. The molecular structures of 1, 2, 3, and 6 were also determined by means of DFT-based methods.

  DOI：

  10.1021/om060254e
• 作为产物：
  描述：

  (pentamethylcyclopentadienyl)tetramethyltantalum 、 二乙二醇 以 四氢呋喃 、 正戊烷 为溶剂， 以53%的产率得到fac-[Ta(C5Me5)Me2(κ(3)-diethylene glycolate)]
  参考文献：
  名称：

  fac versus mer Coordination for a Tridentate Diethylene Glyclolate Ligand in Tantalum Complexes:  A Combined Experimental and Theoretical Study

  摘要：

  A series of new tantalum-digol (digol = diethylene glycolate) complexes TaCp* Cl-2(kappa(3)- digol) (1), TaCp* Me-2(kappa(3)-digol) (2), TaCp* ClMe(kappa(3)-digol) ( 3), and TaCp* Me(OTf)(kappa(3)-digol) (OTf = triflate) (4) have been synthesized. Treatment of 2 with 1 equiv of H2O center dot B(C6F5)(3) enabled the synthesis of a tantalumoxo borane-stabilized complex, TaCp* {O, B(C6F5)(3)}(kappa(3)-digol) (5). Insertion processes into the methyl groups of complexes 2, 3, and 4 were not observed upon reaction with CO or isocyanides. In contrast, complex 4 reacted slowly with 1 equiv of xylylisocyanide (xylyl = 2,6- dimethylphenyl) to yield the dicationic aminocarbene complex [TaCp* {C(Me) NH(xylyl)}(OH2)(kappa(3)-digol)][OTf](2) ( 6). All products were characterized by NMR spectroscopy and elemental analysis. The single-crystal structures of 1, 5, and 6 were determined. The molecular structures of 1, 2, 3, and 6 were also determined by means of DFT-based methods.

  DOI：

  10.1021/om060254e