<1,2-2H2>cyclobutadiene | 220406-55-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: <1,2-2H2>cyclobutadiene
• 英文别名: <1,4-2H2>cyclobutadiene；Cyclobutadien-1,2-d2；Dideuteriocyclobutadiene；1,2-dideuteriocyclobuta-1,3-diene
• CAS: 220406-55-3
• 化学式: C₄H₄
• 分子量: 54.0599
• InChiKey: HWEQKSVYKBUIIK-QDNHWIQGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  4
• 可旋转键数：
  0
• 环数：
  1.0
• 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

• 作为产物：
  描述：

  以 solid matrix 为溶剂， 生成 <1,2-2H2>cyclobutadiene
  参考文献：
  名称：

  紫外线和基质隔离环丁二烯和其同位素的偏振红外光谱

  摘要：

  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.

  DOI：

  10.1021/j100152a046

文献信息

• Ab initio second-order Moller-Plesset calculation of the vibrational spectra of cyclobutadiene and its isotopic derivatives
  作者：B. Andes Hess、P. Carsky、L. J. Schaad

  DOI：10.1021/ja00342a003

  日期：1983.2

  Optimum geometry, nr frequencies, and intensities were calculated for cyclobutadiene and seven isotopically substituted derivatives with use of SCF/6-31G* and MP2/6-31G* wave functions. Theoretical spectra agree well with experimental where they are known, except that a result that had been interpreted as showing cyclobutadiene to be square is reinterpreted in terms of a mixture of two nonequivalent

  使用 SCF/6-31G* 和 MP2/6-31G* 波函数计算了环丁二烯和七种同位素取代衍生物的最佳几何形状、nr 频率和强度。理论光谱与已知的实验非常吻合，除了被解释为显示环丁二烯为正方形的结果被重新解释为两种非等效双氘矩形结构的混合物。