(Z)-[(η(5)-C5EtMe4)2ZrCl(N=C(Me)PH(cyclohexyl))] | 240482-80-8

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 英文名称: (Z)-[(η(5)-C5EtMe4)2ZrCl(N=C(Me)PH(cyclohexyl))]
• 英文别名: 1-cyclohexylphosphanylethylideneazanide;5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;zirconium(4+);chloride
• CAS: 240482-80-8；240435-14-7
• 化学式: C₃₀H₄₉ClNPZr
• 分子量: 581.377
• InChiKey: BGFYWLSVNKPAAQ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  6.39
• 重原子数：
  34
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (Z)-[(η(5)-C5EtMe4)2ZrCl(N=C(Me)PH(cyclohexyl))] 以 not given 为溶剂， 生成 cis-[(η(5)-C5EtMe4)2Zr(Cl)(N=CMe-CMe=N)Zr(Cl)(η(5)-C5EtMe4)2]
  参考文献：
  名称：

  Insertion of Acetonitrile into the Zr−P Bond of [Cp°₂ZrCl(PHCy)] (Cy = Cyclohexyl, Cp° = η⁵-C₅EtMe₄) Followed by PHCy Elimination To Give [Cp°₂(Cl)Zr(μ-NCMe−CMeN)Zr(Cl)Cp°₂]

  摘要：

  [Cp(2)degrees ZrCl(PHCy)] (Cy = cyclohexyl, Cp degrees = eta(5)-C5EtMe4) undergoes insertion of MeCN into the Zr-P bond, yielding [Cp(2)degrees ZrCl{N=C(Me)(PHCy)}] (1). Isomers with a Z (1a) or E (1b) configuration at the C-N double bond are obtained in a ratio of 13:1. At room temperature, 1 slowly decomposes in solution with elimination of a PHCy fragment and formation of [Cp(2)degrees(Cl)Zr(mu-N=CMe-CMe=N)Zr(Cl)Cp(2)degrees] (2). Two isomers are obtained with a trans (2a) or cis (2b) arrangement around the C-N double bonds of the bridging butane-2,3-diimino(2-)-N,N' ligand. 1a, 2a, and 2b were isolated and characterized by IR, MS, and NMR spectroscopy (H-1, P-31, C-13), and crystal structure determinations were carried out on 1a and 2a. In the solid state, the short Zr-N bonds and the almost linear Zr-N-C angles of 1a and 2a indicate the presence of Zr-N double bonds.

  DOI：

  10.1021/om9901271
• 作为产物：
  描述：

  [(η(5)-C5EtMe4)2ZrCl(PH(cyclohexyl))] 、 乙腈 以 甲苯 为溶剂， 以73%的产率得到(Z)-[(η(5)-C5EtMe4)2ZrCl(N=C(Me)PH(cyclohexyl))]
  参考文献：
  名称：

  Insertion of Acetonitrile into the Zr−P Bond of [Cp°₂ZrCl(PHCy)] (Cy = Cyclohexyl, Cp° = η⁵-C₅EtMe₄) Followed by PHCy Elimination To Give [Cp°₂(Cl)Zr(μ-NCMe−CMeN)Zr(Cl)Cp°₂]

  摘要：

  [Cp(2)degrees ZrCl(PHCy)] (Cy = cyclohexyl, Cp degrees = eta(5)-C5EtMe4) undergoes insertion of MeCN into the Zr-P bond, yielding [Cp(2)degrees ZrCl{N=C(Me)(PHCy)}] (1). Isomers with a Z (1a) or E (1b) configuration at the C-N double bond are obtained in a ratio of 13:1. At room temperature, 1 slowly decomposes in solution with elimination of a PHCy fragment and formation of [Cp(2)degrees(Cl)Zr(mu-N=CMe-CMe=N)Zr(Cl)Cp(2)degrees] (2). Two isomers are obtained with a trans (2a) or cis (2b) arrangement around the C-N double bonds of the bridging butane-2,3-diimino(2-)-N,N' ligand. 1a, 2a, and 2b were isolated and characterized by IR, MS, and NMR spectroscopy (H-1, P-31, C-13), and crystal structure determinations were carried out on 1a and 2a. In the solid state, the short Zr-N bonds and the almost linear Zr-N-C angles of 1a and 2a indicate the presence of Zr-N double bonds.

  DOI：

  10.1021/om9901271