[(Et2S)2(μ-SEt2)(Cu4(μ3-I)4)]n | 54751-66-5

• 分子结构分类: 有机化合物 - 有机金属化合物 - 有机过渡后金属化合物
• 英文名称: [(Et2S)2(μ-SEt2)(Cu4(μ3-I)4)]n
• 英文别名: [(diethylsulfide)3Cu4(iodide)4]n
• CAS: 54751-66-5
• 化学式: C₁₂H₃₀Cu₄I₄S₃
• 分子量: 1032.37
• InChiKey: ZJTVJINAJJXFHT-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  -6.72
• 重原子数：
  23.0
• 可旋转键数：
  9.0
• 环数：
  16.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  copper(l) iodide 、 乙硫醚 以 正己烷 为溶剂， 生成 [(Et2S)2(μ-SEt2)(Cu4(μ3-I)4)]n
  参考文献：
  名称：

  Reactivity of CuI and CuBr toward Et₂S: a Reinvestigation on the Self-Assembly of Luminescent Copper(I) Coordination Polymers

  摘要：

  Cul reacts with SEt2 in hexane to afford the known strongly luminescent 1D coordination polymer [(Et2S)(3){Cu-4(mu(3)-l}](n) (1). Its X-ray structure has been redetermined at 115, 235, and 275 K in order to address the behavior of the cluster-centered emission and is built upon Cu-4(mu(3)-l)(4) cubane-like clusters as secondary building units (SBUs), which are interconnected via bridging SEt2 ligands. However, we could not reproduce the preparation of a coordination polymer with composition [(Et2S)(3){Cu-4(mu(3)-Br)(4)}](n) as reported in Inorg. Chem. 1975, 14, 1667. In contrast, the autoassembly reaction of SEt2 with CuBr results in the formation of a novel 1D coordination polymer of composition [(Cu3Br3)(SEt2)(3)](n) (2). The crystal structure of 2 has been solved at 115, 173, 195, and 235 K. The framework of the luminescent compound 2 consists of a corrugated array with alternating Cu(mu(2)-Br)(2)Cu rhomboids, which are connected through two bridging SEt2 ligands to a tetranuclear open-cubane Cu4Br4 SBU, ligated on two external Cu atoms with one terminal SEt2. The solid-state luminescence spectra of 1 and 2 exhibit intense halide-to-metal charge-transfer emissions centered at 565 and 550 nm, respectively, at 298 K. A correlation was also noted between the change in the full width at half-maximum of the emission band between 298 and 77 K and the relative flexibility of the bridging ligand. The emission properties of these materials are also rationalized by means of density functional theory (DFT) and time-dependent DFT calculations performed on 1.

  DOI：

  10.1021/ic901906h