[Pt(κ3-6-phenyl-4,4'-di-tert-butyl-2,2'-bipyridine(-1H))(trifluoroacetate)] | 912551-82-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: [Pt(κ3-6-phenyl-4,4'-di-tert-butyl-2,2'-bipyridine(-1H))(trifluoroacetate)]
• CAS: 912551-82-7
• 化学式: C₂₆H₂₇F₃N₂O₂Pt
• 分子量: 651.588
• InChiKey: APKZCPMSYPWUBQ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  34.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  65.91
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  [Pt(κ3-6-phenyl-4,4'-di-tert-butyl-2,2'-bipyridine(-1H))(trifluoroacetate)] 以 四氢呋喃 、 三氟乙酸 为溶剂， 生成 [Pt(κ3-6-phenyl-4,4'-di-tert-butyl-2,2'-bipyridine(-1H))(Ph)]
  参考文献：
  名称：

  Heterolytic CH Activation with a Cyclometalated Platinum(II) 6-Phenyl-4,4‘-di-tert-butyl-2,2-Bipyridine Complex

  摘要：

  The more electron-rich, thermally, air, and protic stable, cyclometalated Pt(II)(NNC) trifluoroacetate complex (3) (NNC = kappa(3)-6-phenyl-4,4'-di-tert-butyl-2,2'-bipyridine) was synthesized with the expectation that it would be less susceptible to H2O inhibition than the Pt(bpym)(TFA)(2) system (bpym = kappa(2)-2,2'-bipyrimidine) for the catalytic oxidation of hydrocarbons. Complex 3 was found to catalyze the H/D exchange between benzene and trifluoroacetic acid Via CH activation but at a rate slower than the Pt(bpym) complex. Experimental and theoretical studies show that while the use of the more electron-rich NNC ligand motif lowered the Delta H for substrate coordination relative to the Pt(bpym) system, a larger increase in the barrier for CH cleavage led to an increase in the overall barrier for CH activation.

  DOI：

  10.1021/om060410h
• 作为产物：
  描述：

  [Pt(II)(4,4′-di(tert-butyl)-6-phenyl-2,2′-bipyridine(1-))Cl] 、 silver trifluoroacetate 以 二氯甲烷 为溶剂， 生成 [Pt(κ3-6-phenyl-4,4'-di-tert-butyl-2,2'-bipyridine(-1H))(trifluoroacetate)]
  参考文献：
  名称：

  Heterolytic CH Activation with a Cyclometalated Platinum(II) 6-Phenyl-4,4‘-di-tert-butyl-2,2-Bipyridine Complex

  摘要：

  The more electron-rich, thermally, air, and protic stable, cyclometalated Pt(II)(NNC) trifluoroacetate complex (3) (NNC = kappa(3)-6-phenyl-4,4'-di-tert-butyl-2,2'-bipyridine) was synthesized with the expectation that it would be less susceptible to H2O inhibition than the Pt(bpym)(TFA)(2) system (bpym = kappa(2)-2,2'-bipyrimidine) for the catalytic oxidation of hydrocarbons. Complex 3 was found to catalyze the H/D exchange between benzene and trifluoroacetic acid Via CH activation but at a rate slower than the Pt(bpym) complex. Experimental and theoretical studies show that while the use of the more electron-rich NNC ligand motif lowered the Delta H for substrate coordination relative to the Pt(bpym) system, a larger increase in the barrier for CH cleavage led to an increase in the overall barrier for CH activation.

  DOI：

  10.1021/om060410h