<13C> dichlorodifluoromethane | 68444-43-9

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 卤代烷
• 英文名称: <13C> dichlorodifluoromethane
• 英文别名: Dichlordifluormethan-<¹³C>；Dichlorodifluoro-13C-methan；dichloro-difluoro-[¹³C]methane；dichloro(difluoro)(113C)methane
• CAS: 68444-43-9
• 化学式: CCl₂F₂
• 分子量: 121.903
• InChiKey: PXBRQCKWGAHEHS-OUBTZVSYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  5
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  <13C> dichlorodifluoromethane 、 钼 以 solid matrix 为溶剂， 生成
  参考文献：
  名称：

  Methylidyne XC⋮MX₃ (M = Cr, Mo, W; X = H, F, Cl) Diagnostic C−H and C−X Stretching Absorptions and Methylidene CH₂MX₂ Analogues

  摘要：

  Laser-ablated Cr, Mo, and W atoms react with di-, tri-, and tetrahalomethanes to form XC=MX3 (M Mo, W; X = H, F, Cl) methylidyne molecules as major products. Dihalomethanes also give a minor yield of CH2=MX2 methylidenes. The electronic state and bonding changes in the CH2=CrCl2, CH2=CrFCl, and CH2-CrF2 methylidene series, but the Mo and W counterparts are calculated to be triplet state CH2=MX2 molecules. Identifications of these new carbon-metal multiple bond species are made through isotopic substitution (D, C-13) and isotopic frequency calculations using density functional theory. The HC=MX3 molecules exhibit C-H stretching frequencies in the 3030-3090 cm(-1) region and C=M stretching frequencies in the 1007-980 cm(-1) range, which vary slightly with the carbon hybridization as determined by the substituents employed here. The XC=MX3 molecules show very high C-X stretching frequencies in the 1540-1520 cm(-1) region for X = F and 1300-1230 cm(-1) for X = Cl due to strong bonds and the antisymmetric nature of the X-C-M vibrational mode.

  DOI：

  10.1021/om700689e

文献信息

• Titanium, Zirconium, and Hafnium Metal Atom Reactions with CF₄, CCl₄, and CF₂Cl₂:  A Matrix Isolation Spectroscopic and DFT Investigation of Triplet XC÷MX₃ Complexes
  作者：Jonathan T. Lyon、Lester Andrews

  DOI：10.1021/om070120g

  日期：2007.5.1

  transition metal center, forming a partially filled triple bond, which is approximately equal in length to a classical CM double bond. Reactions with carbon tetrachloride form the analogous ClC÷MCl3 complexes, whereas reactions with CF2Cl2 form a mixture of FC÷MFCl2 and ClC÷MF2Cl species. The FC÷MFCl2 complexes involving more α-Cl transfer are favored in the reaction of excited metal atoms during sample

  激光烧蚀的第4组过渡金属原子与CF 4反应，形成三态电子不足的FC÷MF 3亚甲基配合物，这些配合物通过其红外光谱和与稳定的可能产物的密度泛函振动频率计算进行比较来识别。在这些络合物中，特别重要的是强C-X键和碳-金属π键。碳上的两个不成对的电子被吸引到电子不足的过渡金属中心，形成部分填充的三键，该键的长度大约等于经典的C M双键。与四氯化碳的反应形成类似的ClC÷MCl 3络合物，而与CF 2 Cl 2的反应形成FC÷MFCl 2和ClC÷MF 2 Cl的混合物。涉及更多α-Cl转移的FC÷MFCl 2络合物在样品沉积过程中被激发的金属原子的反应中受到青睐，但是UV辐照使FC÷MFCl 2异构化为能量较低的ClC÷MF 2 Cl络合物，其中α-F转移更多。金属中心。
• Methylidyne XC⋮MX₃ (M = Cr, Mo, W; X = H, F, Cl) Diagnostic C−H and C−X Stretching Absorptions and Methylidene CH₂MX₂ Analogues
  作者：Jonathan T. Lyon、Han-Gook Cho、Lester Andrews

  DOI：10.1021/om700689e

  日期：2007.12.1

  Laser-ablated Cr, Mo, and W atoms react with di-, tri-, and tetrahalomethanes to form XC=MX3 (M Mo, W; X = H, F, Cl) methylidyne molecules as major products. Dihalomethanes also give a minor yield of CH2=MX2 methylidenes. The electronic state and bonding changes in the CH2=CrCl2, CH2=CrFCl, and CH2-CrF2 methylidene series, but the Mo and W counterparts are calculated to be triplet state CH2=MX2 molecules. Identifications of these new carbon-metal multiple bond species are made through isotopic substitution (D, C-13) and isotopic frequency calculations using density functional theory. The HC=MX3 molecules exhibit C-H stretching frequencies in the 3030-3090 cm(-1) region and C=M stretching frequencies in the 1007-980 cm(-1) range, which vary slightly with the carbon hybridization as determined by the substituents employed here. The XC=MX3 molecules show very high C-X stretching frequencies in the 1540-1520 cm(-1) region for X = F and 1300-1230 cm(-1) for X = Cl due to strong bonds and the antisymmetric nature of the X-C-M vibrational mode.