tris(trimethyl-l5-phosphaneyl)iridium(VI) bromide chloride hydride | 128780-33-6

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 乙烯基卤化物
• 英文名称: tris(trimethyl-l5-phosphaneyl)iridium(VI) bromide chloride hydride
• 英文别名: mer-HIr(PMe3)3ClBr
• CAS: 128780-33-6
• 化学式: C₉H₂₈BrClIrP₃
• 分子量: 536.82
• InChiKey: JBXBFFVZFOJMHX-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  5.34
• 重原子数：
  15.0
• 可旋转键数：
  3.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  [Ir(PMe3)3Cl(η(2)-cyclooctene)] 、 1-溴-2-甲基-2-丙醇 以 甲苯 为溶剂， 以70%的产率得到tris(trimethyl-l5-phosphaneyl)iridium(VI) bromide chloride hydride
  参考文献：
  名称：

  简单金属氧杂环丁烷的合成和 X 射线结构。氧化加成中基于金属的选择性

  摘要：

  La 反应 d'3-halogeno-2-methyl propan-2-ol avec le complexe RhL 3 Cl (L=PPh 3 ) donne le complexe (PPh 3 ) 3 (Br)(Cl) (2-羟基-2-甲基丙基) ) du rhodium qui reagit ensuite avec (Me 3 Si) 2 NK Pour donner le complexe (PPh 3 ) 3 (Br) (3,3-二甲基) 1-Oxa-2-rhodacyclobutane。练习曲 par 衍射 de ces deux complexes

  DOI：

  10.1021/ja00173a047

文献信息

• Rhodaoxetane: synthesis, structure, and theoretical evaluation
  作者：Maria J. Calhorda、Adelino M. Galvao、Canan Unaleroglu、Andrei A. Zlota、Felix Frolow、David Milstein

  DOI：10.1021/om00032a062

  日期：1993.8

  Oxidative addition of Rh(PMe3)3Cl to HOCMe2CH2Br leads to the beta-hydroxy complex 4. Deprotonation of 4 with (Me3Si) 2 NK leads to the rhodaoxetane 5. 4 and 5 were crystallographically characterized, allowing direct evaluation of the structural consequences of ring closure. The oxetane ring in 5 is planar and it exhibits Rh-C [2.069(10) angstrom] and C-0 [1.416(12) angstrom], significantly shorter than the equivalent bonds in 4. The planarity of the oxetane ring was assigned to a minimization of repulsive interactions between filled orbitals of the metal and oxygen in this geometry, a result of a theoretical study based on extended Huckel calculations. 4 also shows a substantial Cl...H hydrogen bond. 5 can also be obtained by direct oxidative addition of Rh(PMe3)3Br to isobutyleneoxide, providing the first direct demonstration of oxidative addition of a metal complex to a simple epoxide to yield a metallaoxetane. Calculations were done in order to probe the reactivity of the metallacycle.