[Cu(Pn(tBu))2(PCy3)Cl] | 1349709-92-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四嗪
• 英文名称: [Cu(Pn(tBu))2(PCy3)Cl]
• 英文别名: [Cu(6-tert-butylpyridazine-3-thione)2(tricyclohexylphosphine)Cl]；3-tert-butyl-1H-pyridazine-6-thione;copper(1+);tricyclohexylphosphane;chloride
• CAS: 1349709-92-7
• 化学式: C₃₄H₅₇ClCuN₄PS₂
• 分子量: 715.958
• InChiKey: QAWQFLOPSDRLDT-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  8.34
• 重原子数：
  43
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  113
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  copper(l) chloride 、 三环己基膦 、 potassium hydrotris(6-tert-butylpyridazine-3-thionyl)borate 以 二氯甲烷 为溶剂， 以18%的产率得到[Cu(Pn(tBu))2(PCy3)Cl]
  参考文献：
  名称：

  Pyridazine Based Scorpionate Ligand in a Copper Boratrane Compound

  摘要：

  Reaction of potassium tris(mercapto-tert-butylpyridaziny)borate K[Tn(tBu)] with copper(II) chloride in dichloromethane at room temperature led to the diamagnetic copper boratrane compound [Cu{B(Pn(tBu))(3)}Cl] (Pn = pyridazine-3-thionyl) (1) under activation of the B-H bond and formation of a Cu-B dative bond. In contrast to this, stirring of the same ligand with copper(I) chloride in tetrahydrofuran (THF) gave the dimeric compound [Cu{Tn(tBu)}](2) (2) where one copper atom is coordinated by two sulfur atoms and one hydrogen atom of one ligand and one sulfur of the other ligand. Hereby, no activation of the B-H bond occurred but a 3-center-2-electron B-H center dot center dot center dot Cu bond is formed. The reaction of copper(II) chloride with K[Tn(tBu)] in water gave the same product 2, but a formal reduction of the metal center from Cu(II) to Cu(I) occurred. When adding tric-yclohexyl phosphine to the reaction mixture of K[Tn(R)] (R = tBu, Me) and copper(I) chloride in MeOH, the distorted tetrahedral Cu complexes [Cu{Tn(R)}(PCy3)] (R = tBu 3, Me 4) were formed. Compound 4 is exhibiting an "inverted" kappa(3)-H,S,S, coordination mode. The copper boratrane 1 was further investigated by density functional theory (DFT) calculations for a better understanding of the M -> B interaction involving the d(8) electron configuration of Cu.

  DOI：

  10.1021/ic201666w