cis,mer-Ta(NCH(CHMe2)2)Cl3(pyridine)2 | 189813-14-7

• 英文名称: cis,mer-Ta(NCH(CHMe2)2)Cl3(pyridine)2
• CAS: 189813-14-7
• 化学式: C₁₇H₂₅Cl₃N₃Ta
• 分子量: 558.713
• InChiKey: FTRCHGWCUYNNFP-UHFFFAOYSA-K

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 、 3-戊胺,2,4-二甲基- 、 五氯化钽 在 CaH₂ 作用下， 以 二氯甲烷 为溶剂， 以50%的产率得到cis,mer-Ta(NCH(CHMe2)2)Cl3(pyridine)2
  参考文献：
  名称：

  A General Route to Labile Niobium and Tantalum d⁰ Monoimides. Discussion of Metal−Nitrogen Vibrational Modes

  摘要：

  Reaction of TaCl5 with 2 equiv of an amine in the presence of sodium silicate and pyridine affords Ta(NR)Cl-3(py)(2) in good yield. Reaction of NbCl5 with ZnCl2 followed by addition of an amine RNH2 and pyridine affords M(NR)Cl-3(dme) (dme is 1,2-dimethoxyethane). For niobium this reaction proceeds smoothly regardless of the amine but is ineffective with tantalum and alkylamines. An alternative route involves reaction of TaCl5 with 3 equiv of RNH2 to form [RNH3](2)[Ta(NR)Cl-5], followed by reaction of this salt with ZnCl2 in the presence of dme. The molecular structure of Nb((NBu)-Bu-t)Cl-3(dme) (formula C8H19Cl3NNbO2) was determined by X-ray crystallography (monoclinic space group Cc with a 30.565(4) Angstrom, b = 7.2406(13) Angstrom, c = 13.915(2) Angstrom, beta = 90.626(7)degrees, V = 3079.4(8) Angstrom(3), Z = 8). The Nb-N bond length is 1.72 Angstrom with a Nb-N-C bond angle of 177 degrees in a distorted octahedral structure. In order to characterize the M-N stretching frequencies in these compounds, IR data for each compound are compared with calculated stretching frequencies using the commercially available Spartan calculation package. These experiments reveal that there is no real M-N stretching frequency in these imidos. Rather, the M-N modes are strongly coupled to N-C and C-H or C-C modes in these imidos. LR active modes are observed at similar to 1260 cm(-1) for tantalum alkyl imidos and similar to 1350 cm(-1) for tantalum aryl imidos. These correspond to a Ta-(N-C) stretch coupled to the CR3 umbrella deformation.

  DOI：

  10.1021/ic961360j