| 114290-52-7

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 类金属盐
• CAS: 114290-52-7
• 化学式: CH₃CuF
• 分子量: 98.5682
• InChiKey: AZULAJZKMVBYQW-GOCMCNPZSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  1.0
• 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：
  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：

  铜 、 氟甲烷-13C 生成
  参考文献：
  名称：

  Rare gas matrix ESR investigations of ¹²CH₃ ^63,65CuF, ¹³CH₃ ^63,65CuF, H^63,65CuF, and D^63,65CuF generated by reactive laser vaporization

  摘要：

  A new experimental procedure for conducting reactive laser vaporizations is described and applied to the generation of the previously unreported copper radicals, 13CH3CuF, 12CH3CuF, HCuF, and DCuF, for rare gas matrix ESR investigations. Laser vaporization was conducted on a thin film of reactant condensed on the copper metal surface. The g and A tensors for these are compared with other small copper radicals in order to determine electronic structure and bonding trends. The neon magnetic parameters (MHz) for 13CH363CuF are: g∥ =1.965(1), g⊥ =2.3626(3); A∥(63Cu) =3076(2), A⊥(63Cu) =2993(1); A∥(19F) =94(1), A⊥(19F) =68(1); A∥(13C) =19(1), A⊥(13C) <3. The H quartet hfs for CH3CuF was resolved on the perpendicular transitions, having an A value of 9.3(3) MHz. For H63CuF, the neon results (MHz) are: g∥ =1.975(1); g⊥ =2.4075(4); A∥(63Cu) =2826(3), A⊥(63Cu) =2717(1); A∥(19F) =127(2), A⊥(19F) =94(1); A∥(H) =61(3), and A⊥(H) =29(1) MHz.

  DOI：

  10.1063/1.454179

文献信息

• Infrared Spectra of CH₃–MF and Several Fragments Prepared by Methyl Fluoride Reactions with Laser-Ablated Cu, Ag, and Au Atoms
  作者：Han-Gook Cho、Lester Andrews

  DOI：10.1021/ic2013842

  日期：2011.10.17

  of CF–AuH and CH2–AuF exhibit considerable π character, and the methylidene CH2–AuF contains a true double bond. In contrast, the bond orders of CH2–Au and CH2–AuH are lower, indicating that F bonded to Au contracts the gold 5d orbitals for better overlap with the carbon 2p orbital for π bonding.

  进行了激光烧蚀，激发的11族金属原子与CH 3 F同位素异构体的反应，除了生成较小的铜，银和金络合物外，还生成了CH 3 -MF和CH 2 F-M络合物，用于Cu，Ag和Au。金子。根据红外光谱的频率，同位素位移以及与DFT计算频率的相关性确定的红外光谱中的产物表明，容易发生造币金属进行的MF插入和H原子的释放。CH 3 -AuF相对较低的离解能产生几个较小的Au络合物与这些碎片的观察结果一致。CF–AuH和CH 2 –AuF的C–Au键表现出相当大的π特性，而亚甲基CH 2–AuF包含真正的双键。相反，CH 2 -Au和CH 2 -AuH的键序较低，这表明与Au键合的F会收缩金5d轨道，从而更好地与碳2p轨道进行π键重叠。