| 184971-19-5

• CAS: 184971-19-5
• 化学式: C₃₁H₂₉Cl₂NbP₂
• 分子量: 627.331
• InChiKey: HOFUFZSPUUDLOG-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 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

• 作为产物：
  描述：

  tetrachloro(cyclopentadienyl)niobium(V) 、 1,2-双(二苯基膦)乙烷 在 Na / Hg 作用下， 以 四氢呋喃 为溶剂， 以45%的产率得到
  参考文献：
  名称：

  Synthesis and Properties of Cyclopentadienylniobium(III) Complexes. A Magneto−Structural Correlation for 16-Electron Four-Legged Piano Stool Complexes

  摘要：

  Sodium reduction of (ring)NbCl4 in the presence of the appropriate phosphine ligand affords the 16-electron Nb(III) complexes (ring)NbCl(2)L(2) (ring=C5H5, L(2)=dppe or ring=C(5)H(4)Me, L=PEt(3)). While the previously reported Cp*NbCl2(PMe(3))(2) complex behaves as a Curie-Weiss spin triplet paramagnet, compound (C(5)H(4)Me)NbCl2(PEt(3))(2) has a spin singlet ground state and a thermally populated excited triplet state (2.3 kcal/mol higher in energy) and (C5H5)NbCl2(dppe) is essentially diamagnetic. The X-ray structure of (C(5)H(4)Me)NbCl2(PEt(3))2 shows a four-legged piano stool geometry, with Cl-Nb-Cl and P-Nb-P angles correlating with the experimentally determined singlet ground state. Theoretical calculations with geometry optimization at the MP2 level on both (1)A' and (3)A '' states for the (C5H5)NbCl2(PH3)(2) model system confirm the strong dependence of the angular parameters on the spin state.

  DOI：

  10.1021/om960384v