丁三烯自由基 | 22112-56-7

• 分子结构分类: 有机化合物 - 碳氢化合物 - 不饱和烃
• 中文名称: 丁三烯自由基
• 英文名称: Butatrienylradikal
• CAS: 22112-56-7
• 化学式: C₄H₃
• 分子量: 51.0678
• InChiKey: QJBRNNNJBVJKPK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  4
• 可旋转键数：
  1
• 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

• 作为产物：
  描述：

  乙炔 生成 丁三烯自由基
  参考文献：
  名称：

  乙炔均相热分解的反应机理

  摘要：

  DOI：

  10.1021/j100440a002

文献信息

• A combined crossed beam and <i>ab initio</i> investigation on the reaction of carbon species with C4H6 isomers. II. The dimethylacetylene molecule, H3CCCCH3(X1A1g)
  作者：L. C. L. Huang、H. Y. Lee、A. M. Mebel、S. H. Lin、Y. T. Lee、R. I. Kaiser

  DOI：10.1063/1.1290286

  日期：2000.12

  The reaction of ground state carbon atoms, C(3Pj), with dimethylacetylene, H3CCCCH3, was studied at three collision energies between 21.2 and 36.9 kJmol−1 employing the crossed molecular beam approach. Our experiments were combined with ab initio and RRKM calculations. It is found that the reaction is barrierless via a loose, early transition state located at the centrifugal barrier following indirect

  使用交叉分子束方法在 21.2 和 36.9 kJmol-1 之间的三个碰撞能量下研究了基态碳原子 C(3Pj) 与二甲基乙炔 H3CCCCH3 的反应。我们的实验与 ab initio 和 RRKM 计算相结合。发现反应通过位于离心势垒处的松散早期过渡态在通过复合物的间接散射动力学之后是无势垒的。C(3Pj) 攻击二甲基乙炔分子的 π 系统，通过与炔键的 C1 和 C2 加成一步或通过仅加成一个碳原子形成短寿命顺式/反式，形成二甲基亚环丙烯中间体二甲基亚丙烯基中间体，然后闭环。
• Crossed-beam reaction of carbon atoms with hydrocarbon molecules. V. Chemical dynamics of n-C4H3 formation from reaction of C(3Pj) with allene, H2CCCH2(X 1A1)
  作者：R. I. Kaiser、A. M. Mebel、A. H. H. Chang、S. H. Lin、Y. T. Lee

  DOI：10.1063/1.478966

  日期：1999.6

  The crossed molecular beams technique was employed to investigate the reaction between ground state carbon atoms, C(3Pj), and allene, H2CCCH2(X 1A1), at two averaged collision energies of 19.6 and 38.8 kJ mol−1. Product angular distributions and time-of-flight spectra of C4H3 were recorded. Forward-convolution fitting of the data yields weakly polarized center-of-mass angular flux distributions isotropic at lower, but forward scattered with respect to the carbon beam at a higher collision energy. The maximum translational energy release and the angular distributions combined with ab initio and RRKM calculations are consistent with the formation of the n-C4H3 radical in its electronic ground state. The channel to the i-C4H3 isomer contributes less than 1.5%. Reaction dynamics inferred from the experimental data indicate that the carbon atom attacks the π-orbitals of the allenic carbon–carbon double bond barrierless via a loose, reactant-like transition state located at the centrifugal barrier. The initially formed cyclopropylidene derivative rotates in a plane almost perpendicular to the total angular momentum vector around its C-axis and undergoes ring opening to triplet butatriene. At higher collision energy, the butatriene complex decomposes within 0.6 ps via hydrogen emission to form the n-C4H3 isomer and atomic hydrogen through an exit transition state located 9.2 kJ mol−1 above the products. The explicit identification of the n-C4H3 radical under single collision represents a further example of a carbon–hydrogen exchange in reactions of ground state carbon atoms with unsaturated hydrocarbons. This channel opens a barrierless route to synthesize extremely reactive hydrocarbon radicals in combustion processes, interstellar chemistry, and hydrocarbon-rich atmospheres of Jupiter, Saturn, Titan, as well as Triton.
• Reaction mechanism of the homogeneous thermal decomposition of acetylene
  作者：T. Tanzawa、W. C. Gardiner

  DOI：10.1021/j100440a002

  日期：1980.2