cyclopenta-1,3-diene;niobium(5+);oxolane;tetrachloride | 163591-67-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 金属杂环化合物
• 英文名称: cyclopenta-1,3-diene;niobium(5+);oxolane;tetrachloride
• CAS: 163591-67-1
• 化学式: C₄H₈O*C₅H₅Cl₄Nb
• 分子量: 371.92
• InChiKey: KMHVLKVOMLLWEG-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  -9.78
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  potassium 2,4-dimethylpentadienide - tetrahydrofuran 、 cyclopenta-1,3-diene;niobium(5+);oxolane;tetrachloride 以 四氢呋喃 为溶剂， 生成 (cyclopentadienyl)(η(5)-2,4-dimethylpentadienyl)(η(3)-2,4-dimethylpentadienyl)niobium
  参考文献：
  名称：

  Reactions of M(C5H4R)Cl4 Complexes (R = H, CH3) with Pentadienyl Anions: Pathway Variations for Niobium vs. Tantalum

  摘要：

  The reactions of Nb(C5H5)Cl-4 or Nb(CH3C5H4)Cl-4 compounds with 4 equiv of various pentadienyl anions lead initially to Nb(RC(5)H(4))(eta(5)-Pdl)(eta(3)-Pdl) complexes, for Pdl = C5H7 or 2,4-C7H11 (C7H11 = dimethylpentadienyl). For the 2,4-C7H11 complexes, subsequent intramolecular coupling between the two Pdl ligands occurs on standing at room temperature, leading to Nb(RC(5)H(4))(eta(8)-2,4,7,9-tetramethyl-1,3,7,9-decatetraene) complexes. These contain one eta(4)-cis-diene and one eta(4)-trans-diene coordinated to the metal center. This has been confirmed crystallographically for the R = H complex, which crystallizes in the orthorhombic space group Pcc2 with a = 14.061(3) Angstrom, b = 14.273(3) Angstrom, c = 8.045(1) Angstrom, and Z = 4. For related tantalum reactions, a different course is followed, leading to isolation of Ta(C5H5)(2-)(eta(3)-Pdl) complexes (Pdl = 2,3-C7H11; 2,4-C7H11; 1,5-(Me(3)Si)(2)C5H5), apparently via disproportionation. A structural study on the 2,3-C7H11 complex revealed that its mode of coordination involved localized Ta-C and Ta-olefinic interactions, through the 1, 4, and 5 positions of the open dienyl ligand. The compound crystallizes in the monoclinic space group P2(1)/e with a = 7.887(2) Angstrom, b = 14.433(3) Angstrom, c = 12.645(3) Angstrom, and beta = 97.93(2)degrees for Z = 4. However, for the 1,5-(Me(3)Si)(2)C5H5 complex, the more usual allylic mode of coordination is observed. This compound crystallizes in the monoclinic space group P2(1)/n, with a = 7.422(1) Angstrom, b = 23.934(5)Angstrom, c = 13.059(2) Angstrom, and beta = 97.52(1)degrees for Z = 4.

  DOI：

  10.1021/om00004a032
• 作为产物：
  描述：

  四氢呋喃 、 tetrachloro(cyclopentadienyl)niobium(V) 以 四氢呋喃 为溶剂， 生成 cyclopenta-1,3-diene;niobium(5+);oxolane;tetrachloride
  参考文献：
  名称：

  半三明治铌（I）和铌（V）环戊二烯基配合物的固态93Nb和13C NMR研究。

  摘要：

  固态93Nb和13C NMR实验与NMR张量的理论计算以及单晶和粉末X射线衍射实验相结合，可用于一系列有机金属铌配合物的结构和动力学的全面表征。研究了Cp'Nb（I）（CO）4和CpNb（V）Cl4形式的半三明治铌金属茂，其中Cp = C5H5-和Cp'= C5H4R-，R = COMe，CO2Me，CO2Et和COCH2Ph。从93Nb MAS和静态NMR光谱中提取了七个不同配合物的各向异性四极和化学屏蔽（CS）参数。结果表明，93Nb NMR参数对温度变化和Cp'Nb（I）（CO）4配合物中的Cp'环取代敏感。Nb（I）和Nb（V）络合物之间的93Nb四极耦合常数（C（Q））存在显着差异，对于Cp'Nb（CO）4和C（对于CpNbCl4，Q）= 54.5 MHz。应用四极卡尔·珀塞尔·迈勃·吉尔（QCPMG）脉冲序列以分段方式快速获取CpNbCl4的高信噪比超宽线93Nb NMR光谱，其广度约为。400

  DOI：

  10.1021/jp0521499