[Cu(Otf)2(bis(2-(benzylthio)ethyl)amine)(OH2)] | 1101929-18-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• 英文名称: [Cu(Otf)2(bis(2-(benzylthio)ethyl)amine)(OH2)]
• 英文别名: copper;2-benzylsulfanyl-N-(2-benzylsulfanylethyl)ethanamine;trifluoromethanesulfonate;hydrate
• CAS: 1101929-18-3
• 化学式: C₂₀H₂₅CuF₆NO₇S₄
• 分子量: 697.221
• InChiKey: CIDITPPGLINTIP-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  3.72
• 重原子数：
  39
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  195
• 氢给体数：
  2
• 氢受体数：
  16

反应信息

• 作为产物：
  描述：

  N,N-bis(2-benzylmercaptoethyl)amine 、 水 、 copper(II) bis(trifluoromethanesulfonate) 以 四氢呋喃 为溶剂， 以52%的产率得到[Cu(Otf)2(bis(2-(benzylthio)ethyl)amine)(OH2)]
  参考文献：
  名称：

  Structures of Copper Complexes of the Hybrid [SNS] Ligand of Bis(2-(benzylthio)ethyl)amine and Facile Catalytic Formation of 1-Benzyl-4-phenyl-1H-1,2,3-triazole through Click Reaction

  摘要：

  A hybrid ligand, bis(2-(benzylthio)ethyl)amine (SNS), with an amine and two thioether donors reacts with Cu(II) to give mononuclear [CuCl2(SNS)] (1), [CuBr2(SNS)] (2), [Cu(OTf)(2)(SNS)(OH2)] (3), and an one-dimensional Cu(I) coordination polymer [Cu2I2(SNS)](n) (4). All complexes have been characterized by single-crystal X-ray diffraction analysis, and 1-3 were studied by EPR analysis at room temperature. Complexes 1 and 2 are penta-coordinated with a distorted square pyramidal metal supported by a tridentate SNS ligand on the basal plane. Complex 3 shows a tetragonally distorted octahedral sphere with two trans and weakly bonding monodentate triflates. A 12-membered ring in the solid lattice is formed by intermolecular H-bonding among the coordinated triflate and aqua ligands from four neighboring molecules. Complex 4, the only Cu(I) in this series, shows a coordination polymer chain [CU4I4](n) comprising tetrahedral Cu(I) centers stitched by the SNS ligand in a unique bridge-chelate mode in the form of a helix. All four complexes are catalytically active at room temperature in a copper-catalyzed azide-alkyne cycloaddition (CuAAA) three-component click reaction of benzyl chloride, sodium azide, and phenylacetylene in an aqueous MeCN mixture to give good isolated yields of 1-benzyl-4-phenyl-1H-1,2,3-triazole, without the use of a base or reducing agent.

  DOI：

  10.1021/ic801690v