dimethyl-spirane

• 分子结构分类: 有机化合物 - 碳氢化合物 - 多环烃
• 英文名称: dimethyl-spirane
• 英文别名: 2,5-Dimethylspiro[2.2]pentane；2,5-dimethylspiro[2.2]pentane
• 化学式: C₇H₁₂
• 分子量: 96.1723
• InChiKey: GBDCPVWZRVEWFG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  7
• 可旋转键数：
  0
• 环数：
  2.0
• 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：
  0

反应信息

• 作为产物：
  描述：

  乙烯 在 甲烷 作用下， 以 gaseous matrix 为溶剂， 生成 丙二烯 、 1,2-戊二烯 、 dimethyl-spirane 、 丙炔
  参考文献：
  名称：

  Crossed‐beam reaction of carbon atoms with hydrocarbon molecules. I. Chemical dynamics of the propargyl radical formation, C₃H₃ (X²B₂), from reaction of C(³P_j) with ethylene, C₂H₄(X¹A_g)

  摘要：

  The reaction between ground-state carbon atoms, C(3Pj), and ethylene, C2H4(X1Ag), was studied at average collision energies of 17.1 and 38.3 kJmol−1 using the crossed molecular beams technique. Product angular distributions and time-of-flight spectra of m/e=39 were recorded. Forward-convolution fitting of the results yields a maximum energy release as well as angular distributions consistent with the formation of the propargyl radical in its X2B2 state. Reaction dynamics inferred from the experimental data indicate two microchannels, both initiated by attack of the carbon atom to the π-orbital of the ethylene molecule via a loose, reactant like transition state located at the centrifugal barrier. Following Cs symmetry on the ground state 3A″ surface, the initially formed triplet cyclopropylidene complex rotates in a plane roughly perpendicular to the total angular momentum vector around its C-axis, undergoes ring opening to triplet allene, and decomposes via hydrogen emission through a tight transition state to the propargyl radical. The initial and final orbital angular momenta L and L′ are weakly coupled and result in an isotropic center-of-mass angular distribution. A second microchannel arises from A-like rotations of the cyclopropylidene complex, followed by ring opening and H-atom elimination. In this case, a strong L-L′ correlation leads to a forward-scattered center-of-mass angular distribution. The explicit identification of C3H3 under single collision conditions represents a single, one-step mechanism to build up hydrocarbon radicals. Our findings strongly demand incorporation of distinct product isomers of carbon atom-neutral reactions in reaction networks simulating chemistry in combustion processes, the interstellar medium, as well as in outflows of carbon stars, and open the search for the hitherto unobserved interstellar propargyl radical.

  DOI：

  10.1063/1.472652

文献信息

• Crossed‐beam reaction of carbon atoms with hydrocarbon molecules. I. Chemical dynamics of the propargyl radical formation, C₃H₃ (<i>X</i>²<i>B</i>₂), from reaction of C(³<i>P</i>_<i>j</i>) with ethylene, C₂H₄(<i>X</i>¹<i>A</i>_<i>g</i>)
  作者：R. I. Kaiser、Y. T. Lee、A. G. Suits

  DOI：10.1063/1.472652

  日期：1996.11.15

  The reaction between ground-state carbon atoms, C(3Pj), and ethylene, C2H4(X1Ag), was studied at average collision energies of 17.1 and 38.3 kJmol−1 using the crossed molecular beams technique. Product angular distributions and time-of-flight spectra of m/e=39 were recorded. Forward-convolution fitting of the results yields a maximum energy release as well as angular distributions consistent with the formation of the propargyl radical in its X2B2 state. Reaction dynamics inferred from the experimental data indicate two microchannels, both initiated by attack of the carbon atom to the π-orbital of the ethylene molecule via a loose, reactant like transition state located at the centrifugal barrier. Following Cs symmetry on the ground state 3A″ surface, the initially formed triplet cyclopropylidene complex rotates in a plane roughly perpendicular to the total angular momentum vector around its C-axis, undergoes ring opening to triplet allene, and decomposes via hydrogen emission through a tight transition state to the propargyl radical. The initial and final orbital angular momenta L and L′ are weakly coupled and result in an isotropic center-of-mass angular distribution. A second microchannel arises from A-like rotations of the cyclopropylidene complex, followed by ring opening and H-atom elimination. In this case, a strong L-L′ correlation leads to a forward-scattered center-of-mass angular distribution. The explicit identification of C3H3 under single collision conditions represents a single, one-step mechanism to build up hydrocarbon radicals. Our findings strongly demand incorporation of distinct product isomers of carbon atom-neutral reactions in reaction networks simulating chemistry in combustion processes, the interstellar medium, as well as in outflows of carbon stars, and open the search for the hitherto unobserved interstellar propargyl radical.