mono-[13C]-acetylene | 38950-61-7

• 分子结构分类: 有机化合物 - 乙炔化物
• 英文名称: mono-[13C]-acetylene
• 英文别名: acetylene 13C；(¹³C₁)-acetylene；[1-¹³C]ethyne；(113C)ethyne
• CAS: 38950-61-7
• 化学式: C₂H₂
• 分子量: 27.0269
• InChiKey: HSFWRNGVRCDJHI-OUBTZVSYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  2
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  mono-[13C]-acetylene 生成 1,3,5,7-cyclooctatetraene
  参考文献：
  名称：

  CHEM. AND ENG. NEWS, 1981, 59, N 41, 25

  摘要：

  DOI：
• 作为产物：
  描述：

  mono-[13C]-1,2-dibromoethane 在 氢氧化钾 作用下， 以 乙醇 为溶剂， 生成 mono-[13C]-acetylene
  参考文献：
  名称：

  12C13CH2的红外光谱：最高v4+v5=4的弯曲态

  摘要：

  The vibration-rotation spectra of C-13 monosubstituted acetylene, (CCH2)-C-12-C-13, have been recorded in the region between 450 and 3200 cm(-1) with an effective resolution ranging from 0.004 to 0.006 cm(-1). A total of about 5300 rovibrational transitions have been assigned to 53 bands involving the bending states up to nu(t) = nu(4) + nu(5) = 4, allowing the characterization of the ground state and of 30 vibrationally excited states. All the bands involving states up to nu(t) = 3 have been analyzed simultaneously by adopting a model Hamiltonian which takes into account the vibration and rotation l-type resonances. The derived spectroscopic parameters reproduce the transition wavenumbers with a RMS value of the order of the experimental uncertainty. Using the same model larger discrepancies between observed and calculated values have been obtained for transitions involving states with nu(t) = 4. These could be satisfactorily reproduced by only adopting, in addition to the previously determined parameters which were constrained in the analysis, a set of effective constants for each vibrational manifold. (C) 2002 Elsevier Science (USA).

  DOI：

  10.1006/jmsp.2002.8545

文献信息

• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Co: Org.Verb.2, 2.2.2.5, page 87 - 101
  作者：

  DOI：——

  日期：——
• Ultraviolet and polarized infrared spectroscopy of matrix-isolated cyclobutadiene and its isotopomers
  作者：Bradley R. Arnold、Josef Michl

  DOI：10.1021/j100152a046

  日期：1993.12

  The UV and polarized IR spectra of argon matrix isolated cyclobutadiene and its 1-d-, 1,2-d2-,1,4-dr, 1-C-13-, 1,2-C-13(2)-, and 1,4-C-13(2)-labeled derivatives are reported. Above 250 nm, the UV spectrum contains no peaks with an extinction coefficient larger than 10 L M-1 cm-1, but a weak absorption tail extends throughout the UV region. The absorption rises abruptly below 250 nm. The IR peak positions mostly agree with previous reports where these are available. Photoalignment studies support the symmetry assignment of fundamental vibrations and prove that the two Kekule forms interconvert rapidly even at 10K. The spectral and photochemical effects of the presence of an adjacent CO2 molecule in the cyclobutadiene matrix site are elucidated. Its presence causes a substantial retardation of the photofragmentation of cyclobutadiene into two acetylenes. This is attributed to accelerated vibrational energy loss from the cyclobutadiene absorber.
• Spectroscopic studies on coordinated acetylene
  作者：Yuji Iwashita、Fumihide Tamura、Asao Nakamura

  DOI：10.1021/ic50075a031

  日期：1969.5