| 55979-20-9

• CAS: 55979-20-9
• 化学式: C₂CuO₂
• 分子量: 119.567
• InChiKey: JSXWFALQCVRPDP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  铜 在 一氧化碳 作用下， 以 gaseous matrix 为溶剂， 生成
  参考文献：
  名称：

  铜原子的气相反应：形成二羰基铜，双（乙炔）铜和双（乙烯）铜

  摘要：

  A laser photolysis-laser fluorescence technique is used to investigate reactions of ground-state copper atoms with carbon monoxide, acetylene, and ethylene at 295 and 325 K in Ar buffer gas at total pressures in the range 50-600 Torr. Kinetic studies show that a sequential addition of at least two ligand molecules per copper atom occurs in all cases. The monoligand complexes are thermally unstable at 295 K and either redissociate or add a second ligand molecule to form stable diligand complexes. A simple kinetic model is used that allows the dissociation energies of the monoligand complexes to be estimated. We find DELTA-E-degrees-0 in the range 25 +/- 5 kJ mol-1 for all complexes. The analysis also provides estimates of strong-collision, low-pressure association rate constants for the first ligand addition reactions. Simplified unimolecular rate calculations using molecular constants from previous experimental and theoretical studies show that the experimentally determined rate constants and dissociation energies are mutually consistent.

  DOI：

  10.1021/j100175a055

文献信息

• Oxidation of Carbon Monoxide on Group 11 Metal Atoms:  Matrix-Isolation Infrared Spectroscopic and Density Functional Theory Study
  作者：Qiang Xu、Ling Jiang

  DOI：10.1021/jp055155d

  日期：2006.3.1

  carbonyl metal oxides are confirmed by the good agreement between the experimental and calculated vibrational frequencies, relative absorption intensities, and isotopic shifts. Carbon dioxide is eliminated from these carbonyl metal oxides upon UV irradiation, providing the evidence for the oxidation of carbon monoxide on group 11 metal atoms. The present experiments also reveal that the reactivity of copper

  激光烧蚀后的Cu，Ag和Au原子与固体氩气中的CO和O2混合物反应生成羰基金属氧化物（O2）Cu（CO）（n）（n = 1，2），（eta（1）-OO MCO（M = Ag，Au），OCAuO2CO和OAuCO，以及第11组金属羰基和氧化物。基于同位素取代和CO浓度变化的结果，使用红外光谱法对这些羰基金属氧化物进行表征。已经对这些分子进行了密度泛函理论（DFT）计算。通过实验和计算的振动频率，相对吸收强度和同位素位移之间的良好一致性，证实了这些羰基金属氧化物的鉴定。在紫外线照射下从这些羰基金属氧化物中消除了二氧化碳，为一氧化碳在第11组金属原子上的氧化提供了证据。
• 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。