Chlordifluormethan-<¹³C> | 70110-01-9

• 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: Chlordifluormethan-<¹³C>
• 英文别名: chloro(difluoro)(113C)methane
• CAS: 70110-01-9
• 化学式: CHClF₂
• 分子量: 87.4577
• InChiKey: VOPWNXZWBYDODV-OUBTZVSYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  4
• 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：

  Chlordifluormethan-<¹³C> 在 溴 作用下， 生成 dibromo(difluoro)(113C)methane
  参考文献：
  名称：

  Effective IR Laser Conversion of Carbon-13 Enriched Chlorodifluoromethane to Dibromodifluoromethane

  摘要：

  Infrared laser conversion of chlorodifluoromethane (CF2HCl) enriched in C-13 to 31%, to dibromodifluoromethane (CF2Br2) with the same enrichment has been studied. Optimum conditions have been found, and effective laser synthesis of macroscopic amounts (1 g) of CF2Br2 has been carried out. IR absorption spectra of synthesized CF2Br2 with a C-13 concentration of 31% have been recorded. The C-13 isotope shifts of the nu(1), nu(6), and nu(8) modes have been measured.

  DOI：

  10.1134/s0018143918030086

文献信息

• Infrared and DFT Investigations of the XC⋮ReX₃ and HC⋮ReX₃ Complexes:  Jahn−Teller Distortion and the Methylidyne C−X(H) Stretching Absorptions
  作者：Jonathan T. Lyon、Han-Gook Cho、Lester Andrews、Han-Shi Hu、Jun Li

  DOI：10.1021/ic701014u

  日期：2007.10.1

  The XC ReX3 complexes (X = F, Cl) are produced by CX4 reaction with laser-ablated Re atoms, following oxidative C-X insertion and alpha-halogen migration in favor of the carbon-metal triple bond and are identified through the observation of characteristic absorptions in the argon matrix infrared spectra and comparison with vibrational frequencies calculated by density functional theory. The methylidyne C-F and C-Cl stretching absorptions are observed near 1584 and 1328 cm(-1), and the C-H stretching modes for HC ReX3 at 3104 and 3097 cm(-1), respectively, which are substantially higher than the precursor stretching modes and in agreement with the general trend that higher s-orbital character in carbon hybridization leads to a higher stretching frequency. The Jahn-Teller effect in the doublet-state XC ReX3 and HC ReX3 complexes gives rise to distorted structures with C-S symmetry and two equivalent longer Re-X bonds and one slightly shorter Re-X bond.
• 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.
• Effective IR Laser Conversion of Carbon-13 Enriched Chlorodifluoromethane to Dibromodifluoromethane
  作者：V. B. Laptev、S. V. Pigul’skii

  DOI：10.1134/s0018143918030086

  日期：2018.5

  Infrared laser conversion of chlorodifluoromethane (CF2HCl) enriched in C-13 to 31%, to dibromodifluoromethane (CF2Br2) with the same enrichment has been studied. Optimum conditions have been found, and effective laser synthesis of macroscopic amounts (1 g) of CF2Br2 has been carried out. IR absorption spectra of synthesized CF2Br2 with a C-13 concentration of 31% have been recorded. The C-13 isotope shifts of the nu(1), nu(6), and nu(8) modes have been measured.