[Cu5(bis(3,5-tert-butylpyrazol-1-yl)dithioacetate)4]BF4 | 1237745-98-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: [Cu5(bis(3,5-tert-butylpyrazol-1-yl)dithioacetate)4]BF4
• 英文别名: 2,2-bis(3,5-ditert-butylpyrazol-1-yl)ethanedithioate;copper(1+);tetrafluoroborate
• CAS: 1237745-98-0
• 化学式: BF₄*C₉₆H₁₅₆Cu₅N₁₆S₈
• 分子量: 2195.46
• InChiKey: REXWVBVUJYQFSG-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  26.05
• 重原子数：
  130
• 可旋转键数：
  20
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  275
• 氢给体数：
  0
• 氢受体数：
  21

反应信息

• 作为反应物：
  描述：

  [Cu5(bis(3,5-tert-butylpyrazol-1-yl)dithioacetate)4]BF4 以 二氯甲烷-D2 为溶剂， 生成 [Cu4(bis(3,5-tert-butylpyrazol-1-yl)dithioacetate)3](1+)
  参考文献：
  名称：

  Li⁺, Cu⁺, and Ag⁺ Oligonuclear Structures with the Sterically Demanding Bis(3,5-tertbutylpyrazol-1-yl)dithioacetate Heteroscorpionate Ligand

  摘要：

  The heteroscorpionate N2S2 donor ligand bis(3,5-tertbutylpyrazol-1-yl)dithioacetate (L) was prepared as a Li+ trinuclear complex, which co-crystallizes with tetrahydrofuran (THF) solvent molecules: [Li(L)](3) center dot (2.25)THF. When [Li(L)]3 was reacted with AgBF4 or [Cu(CH3CN)(4)]BF4, the oligonuclear species [Ag(L)](3) and [Cu-5(L)(4)]BF4 were isolated and structurally characterized. The Ag+ complex presents an irregular trinuclear structure in which three AgL moieties define a central trigonal site that may potentially host a fourth metal ion. The Cu+ complex exhibits a highly symmetric pentanuclear structure in which four equivalent CuL moieties shape an internal tetrahedral site occupied by an additional Cu+ ion. According to electrospray-mass spectrometry (ESI-MS) and H-1 diffusion NMR spectroscopy, the Ag+ and Cu+ complexes maintain oligonuclear structures in solution. In particular, the Cu+ pentanuclear complex, once dissolved, rapidly equilibrates with the tetranuclear species [Cu-4(L)(3)](+). This is confirmed by the presence of two sets of NMR signals, which demonstrated a change in ratio at different complex concentrations effected by a NMR dilution titration. Variable temperature NMR experiments (210-303 K) defined the activation parameters associated with the fluxional behavior of [Cu5(L)(4)]BF4 and [Cu4(L)(3)](+), and these results are consistent with intramolecular rearrangements in both species (Delta S+ < 0).

  DOI：

  10.1021/ic100886x
• 作为产物：
  描述：

  tetrakis(acetonitrile)copper(I)tetrafluoroborate 、 [Li(bis(3,5-tert-butylpyrazol-1-yl)dithioacetate)]3*2.25THF 以 甲醇 为溶剂， 以86%的产率得到[Cu5(bis(3,5-tert-butylpyrazol-1-yl)dithioacetate)4]BF4
  参考文献：
  名称：

  Li⁺, Cu⁺, and Ag⁺ Oligonuclear Structures with the Sterically Demanding Bis(3,5-tertbutylpyrazol-1-yl)dithioacetate Heteroscorpionate Ligand

  摘要：

  The heteroscorpionate N2S2 donor ligand bis(3,5-tertbutylpyrazol-1-yl)dithioacetate (L) was prepared as a Li+ trinuclear complex, which co-crystallizes with tetrahydrofuran (THF) solvent molecules: [Li(L)](3) center dot (2.25)THF. When [Li(L)]3 was reacted with AgBF4 or [Cu(CH3CN)(4)]BF4, the oligonuclear species [Ag(L)](3) and [Cu-5(L)(4)]BF4 were isolated and structurally characterized. The Ag+ complex presents an irregular trinuclear structure in which three AgL moieties define a central trigonal site that may potentially host a fourth metal ion. The Cu+ complex exhibits a highly symmetric pentanuclear structure in which four equivalent CuL moieties shape an internal tetrahedral site occupied by an additional Cu+ ion. According to electrospray-mass spectrometry (ESI-MS) and H-1 diffusion NMR spectroscopy, the Ag+ and Cu+ complexes maintain oligonuclear structures in solution. In particular, the Cu+ pentanuclear complex, once dissolved, rapidly equilibrates with the tetranuclear species [Cu-4(L)(3)](+). This is confirmed by the presence of two sets of NMR signals, which demonstrated a change in ratio at different complex concentrations effected by a NMR dilution titration. Variable temperature NMR experiments (210-303 K) defined the activation parameters associated with the fluxional behavior of [Cu5(L)(4)]BF4 and [Cu4(L)(3)](+), and these results are consistent with intramolecular rearrangements in both species (Delta S+ < 0).

  DOI：

  10.1021/ic100886x