[Zr(μ,μ'-O2P(cycl-C6H11)2)(O-t-Bu)3]2 | 606948-82-7

• 分子结构分类: 有机化合物 - 有机磷化合物
• 英文名称: [Zr(μ,μ'-O2P(cycl-C6H11)2)(O-t-Bu)3]2
• 英文别名: Dicyclohexylphosphinate;2-methylpropan-2-olate;zirconium(4+)
• CAS: 606948-82-7
• 化学式: C₄₈H₉₈O₁₀P₂Zr₂
• 分子量: 1079.7
• InChiKey: URKSWTAGEJJKNB-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  7.45
• 重原子数：
  62
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  219
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  二环己基次膦酸 、 zirconium(IV) tert-butoxide 以 甲苯 为溶剂， 以60%的产率得到[Zr(μ,μ'-O2P(cycl-C6H11)2)(O-t-Bu)3]2
  参考文献：
  名称：

  Structural Motifs in (t-butoxy)Zirconium Phosphinates, Arsinates, and Phosphates

  摘要：

  Reaction of zirconium tetrakis(tert-butoxide) (1) with dicylohexylphosphinic acid in toluene leads to the dinuclear compound [Zr(mu,mu'-O2P(cycl-C6H11)(2))(O-t-Bu)(3)](2) (2) in which the zirconium is pentacoordinated. An analogous reaction using diphenylphosphinic acid in tetrahydrofuran also leads to a dinuclear complex [Zr(mu,mu'-O2PPh2)(THF)((O-t-Bu)(3)](2).C6H5CH3 (3.C6H5CH3), in which zirconium is hexacoordinated. A novel exchange of tert-butoxy and phenoxy groups occurs when 1 is treated with diphenyl phosphate [(PhO)(2)PO2H] leading to the isolation of the exchange product [Zr{mu,mu'-O2P(O-t-Bu)(OPh)}(mu-OPh)(O-t-Bu)(2)](2) (4). In contrast to the above, trinuclear zirconium compounds Zr-3(mu,mu'-O2AsMe2)(2)(mu(2),mu'-O2AsMe2)(O-t-Bu)(7)(mu-O-t-Bu)(2) (5) and Zr-3(mu,mu'-O2P(O-t-Bu)(2))(5)(O-t-Bu)(7).1/2C(6)H(5)CH(3) (6.1/2C(6)H(5)CH(3)) have been isolated from the reaction of 1 with cacodylic acid and di-tert-butyl phosphate, respectively. The X-ray structures of 2, 3, 5, and 6 have been determined; although the X-ray structural analysis of 4 could not be satisfactorily finished, it reveals the disposition of the substituents. The solution state NMR data suggest that these compounds undergo structural changes in solution. Possible relationships among the various structures are discussed.

  DOI：

  10.1021/ic034458o