copper(I)-chloride | 54913-17-6

• 分子结构分类: 无机化合物
• 英文名称: copper(I)-chloride
• CAS: 54913-17-6
• 化学式: ClCu
• 分子量: 98.0
• InChiKey: OXBLHERUFWYNTN-QCIKTKHTSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.69
• 重原子数：
  2.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 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) chloride 、 氧气-18O2 生成 copper(I)-chloride 、 ClCu(η(2)-(18)O2) 、
  参考文献：
  名称：

  Dioxygen bound to copper and nickel halides: matrix-isolation FTIR and DFT studies on ClCu(O2) and ClNi(O2) molecules

  摘要：

  Reaction of laser-ablated CuCl molecules with dioxygen upon condensation in excess argon results in IR absorption at 1175.0 cm(-1), which is assigned to the O-O stretching vibration of the ClCu(O-2) molecule based on isotopic substituted experiments. DFT calculations predicted a B-3(1) ground state ClCu(O-2), in which the O-2 unit possesses a eta(2) binding mode to the metal center with C-2v symmetry. Similar results were obtained in laser-ablated NiCl and O-2 reactions. The O-O stretching vibration of the (4)A(1) ground state ClNi(O-2) molecule was observed at 1097.7 cm(-1) in solid argon. (C) 2000 Published by Elsevier Science B.V.

  DOI：

  10.1016/s0009-2614(00)00639-4

文献信息

• Matrix Isolation FTIR Spectroscopic and Density Functional Theoretical Studies of the Nickel, Copper, and Silver Carbonyl Chlorides
  作者：Limin Shao、Luning Zhang、Mingfei Zhou、Qizong Qin

  DOI：10.1021/om000911h

  日期：2001.3.1

  The nickel, copper, and silver metal carbonyl chloride molecules have been prepared and isolated in solid argon by cocondensation of the species generated from 1064 nm laser ablation of metal chlorides with carbon monoxide in excess argon at 11 K. On the basis of isotopic substitution experiments and density functional theory frequency calculations, infrared absorptions at 2118.7, 2156.8, and 2184

  镍，铜和银的金属碳酰氯分子已经制备并通过在11 K下共冷凝1064 nm激光烧蚀金属氯化物与过量一氧化碳和过量的氩中产生的物质而在固体氩气中分离。根据密度函数理论频率计算，将2118.7、2156.8和2184.0 cm - 1处的红外吸收分配给Ni（CO）Cl，Cu（CO）Cl和Ag（CO）Cl分子的C-O拉伸振动。密度泛函计算预测M（CO）Cl（M = Ni，Cu，Ag）分子是线性的；相对于MC1 + CO的结合能估计分别为37.7、34.2和17.8kcal / mol。此外，还提供了有关M（CO）Cl 2，M（CO）的证据。2 Cl和M（CO）2 Cl 2（M = Ni，Cu）分子。