xeniocopper(II) chloride | 502614-68-8

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物
• 英文名称: xeniocopper(II) chloride
• CAS: 502614-68-8
• 化学式: ClCuXe
• 分子量: 230.289
• InChiKey: UWVMIOVTDJHUMO-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.69
• 重原子数：
  3.0
• 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：

  氙气 、 氯 、 铜 以 gaseous matrix 为溶剂， 生成 xeniocopper(II) chloride
  参考文献：
  名称：

  XeCu Covalent Bonding in XeCuF and XeCuCl, Characterized by Fourier Transform Microwave Spectroscopy Supported by Quantum Chemical Calculations

  摘要：

  XeCu covalent bonding has been found in the complexes XeCuF and XeCuCl. The molecules were characterized by Fourier transform microwave spectroscopy, supported by MP2 ab initio calculations. The complexes were prepared by laser ablation of Cu in the presence of Xe and SF6 or Cl-2 and stabilized in supersonic jets of Ar. The rotational constants and centrifugal distortion constants show the XeCu bonds to be short and rigid. The Xe-131, Cu, and Cl nuclear quadrupole coupling constants indicate major redistributions of the electron densities of Xe and CuF or CuCl on complex formation which cannot be accounted for by simple electrostatic effects. The MP2 calculations corroborate the XeCu bond lengths and predict XeCu dissociation energies similar to 50- 60 kJ mol(-1). The latter cannot be accounted for in terms of induction energies. The MP2 calculations also predict valence molecular orbitals with significant shared electron density between Xe and Cu and negative local energy densities at the XeCu bond critical points. All evidence is consistent with XeCu covalent bonding.

  DOI：

  10.1021/ja060745q