trans-[HIrCl(P(CH3)3)4][OSO2C6H4CH3] | 313362-50-4

• 英文名称: trans-[HIrCl(P(CH3)3)4][OSO2C6H4CH3]
• CAS: 313362-50-4
• 化学式: C₇H₇O₃S*C₁₂H₃₇ClIrP₄
• 分子量: 704.191
• InChiKey: AUGDARLAMWYWPW-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：
  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

• 作为反应物：
  描述：

  trans-[HIrCl(P(CH3)3)4][OSO2C6H4CH3] 以 四氢呋喃 为溶剂， 生成 cis-[HIrCl(P(CH3)3)4]PF6
  参考文献：
  名称：

  Why Does the Tetrakis(trimethylphosphine)iridium(III) Hydridochloride Cation Adopt the Sterically and Electronically Unfavorable Cis Geometry?

  摘要：

  Although the tetrakis(trimethylphosphine)iridium(III) hydridochloride cation, [HIrCl(PMe3)(4)](+), and similar complexes would intuitively be expected to adopt a trans geometry on electronic and sterical grounds, experimentally the cis geometry is found to prevail. Quantum chemical calculations suggest that the trans and cis structures are nearly isoenergetic, such that the cis:trans equilibrium is dominated by the higher entropy of the lower symmetry cis structure.

  DOI：

  10.1021/om0004848
• 作为产物：
  描述：

  Ir(P(CH₃)3)4⁽¹⁺⁾*Cl^(1-)=[Ir(P(CH₃)3)4]Cl 、 对甲苯磺酸 以 四氢呋喃 为溶剂， 生成 trans-[HIrCl(P(CH3)3)4][OSO2C6H4CH3]
  参考文献：
  名称：

  Why Does the Tetrakis(trimethylphosphine)iridium(III) Hydridochloride Cation Adopt the Sterically and Electronically Unfavorable Cis Geometry?

  摘要：

  Although the tetrakis(trimethylphosphine)iridium(III) hydridochloride cation, [HIrCl(PMe3)(4)](+), and similar complexes would intuitively be expected to adopt a trans geometry on electronic and sterical grounds, experimentally the cis geometry is found to prevail. Quantum chemical calculations suggest that the trans and cis structures are nearly isoenergetic, such that the cis:trans equilibrium is dominated by the higher entropy of the lower symmetry cis structure.

  DOI：

  10.1021/om0004848