| 281199-76-6

• CAS: 281199-76-6
• 化学式: C₃₂H₅₃ClNOPZr
• 分子量: 625.43
• InChiKey: LQPZJHQFPIIQEL-VQHGBPRWSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  [(η(5)-C5EtMe4)2ZrCl(PH(cyclohexyl))] 、 异氰酸异丙酯 以 正戊烷 为溶剂， 以85%的产率得到
  参考文献：
  名称：

  Formation of Novel P-Functionalized Ligands by Insertion Reactions of RNCX (R = Ph, X = O, S; R = Prⁱ, X = O) into the Zr−P Bond of [Cp°₂ZrCl(PHCy)] (Cp° = η⁵-C₅EtMe₄, Cy = Cyclohexyl) and [Cp‘₂ZrCl{PH(TRIP)}] (Cp‘ = η⁵-C₅MeH₄, TRIP = 2,4,6-Prⁱ₃C₆H₂)

  摘要：

  [Cp degrees(2)ZrCl(PHCy)] (1; Cp degrees = eta(5)-C5EtMe4, Cy = cyclohexyl) and [Cp'2ZrCl{PH(TRIP)}] (2; Cp' = eta(5)-C5MeH4,TRIP = 2,4,6-(Pr3C6H2)-C-i) readily insert RNCX (R = Ph, X = S, O; R = Pr-i, X = O) to give [Cp degrees(2)ZrCl{eta(2)-XC(PHCy)NR}] (X = S, R = - Ph (3); X = O, R = Ph (4); X = O, R = Pr-i (5)) and [ Cp'2ZrCl{eta(2)-XC{PH(TRTP)}NR}] (X = S, R = Ph (6); X = O; R = Ph (7); X = O, R = Pr-i (8)). 3-8 were characterized spectroscopically (IR, NMR, MS), and crystal structure determinations on 4-6 showed an eta(2) bonding mode (X,N) of the XC(PHR')NR (R' = Cy, TRIP) ligands. Of the two possible coordination modes of the ligand, 4 and 5 are obtained exclusively as the endo isomer, in which the NR group is adjacent to the Zr-Cl bond, while for 6-8, both isomers (endo and exo) are formed (1:8 (6), 1:30 (7) and 1:5 (8)), whereby the exo isomer is favored. The exo isomer of 6 was structurally characterized.

  DOI：

  10.1021/om000170k