d1-ethynyl radical | 38269-03-3

• 分子结构分类: 有机化合物 - 碳氢化合物 - 不饱和烃
• 英文名称: d1-ethynyl radical
• 英文别名: ethinyl-d1；ethenyl-d radical；acetylene-d¹ radical；Deuteroacetylenradikal；deuterioethynyl；ethynyl radical
• CAS: 38269-03-3
• 化学式: C₂H
• 分子量: 26.022
• InChiKey: XEHVFKKSDRMODV-MICDWDOJSA-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：

  d1-ethynyl radical 在 H 作用下， 生成 氘乙炔
  参考文献：
  名称：

  Tasaki, Shintaro; Satyapal, Sunita; Bersohn, Richard, Canadian Journal of Chemistry, 1994, vol. 72, # 3, p. 612 - 614

  摘要：

  DOI：
• 作为产物：
  描述：

  乙炔-1,2-D2 生成 d1-ethynyl radical
  参考文献：
  名称：

  乙炔基+乙炔反应的速率常数（296-1700 K）。C4H2 + H和C2D + C2D2 .fwdarw。C4D2 + D

  摘要：

  Rate constants for the reactions C2H + C2H2 --> C4H2 + H and C2D + C2D2 --> C4D2 + D have been measured over the temperature range 296-1475 and 1226-1700 K, respectively. For the high-temperature experiments, the method was the laser photolysis-shock tube technique (LP-ST); however, for the room-temperature experiments, the laser photolysis-resonance absorption (LP-RA) technique was used. These techniques utilize the atomic resonance absorption spectroscopy (ARAS) method to monitor H or D atom formation. The results for C2H + C2H2 --> C4H2 + H may be represented by the Arrhenius expression k1H = 3.02 x 10(-10) exp(-235 K/T) cm3 molecule-1 s-1 or may be represented by the simple average of all values, k1H = (1.9 +/- 0.8) x 10(-10) cm3 molecule-1 s-1, over the temperature range 296-1475 K. The rate constant for the reaction C2D + C2D2 --> C4D2 + D can be represented by a simple average of the experimental values, k1D = (1.8 +/- 0.5) x 10(-10) cm3 molecule-1 s-1, over the temperature range 1226-1700 K. The primary quantum yield for H atom production from acetylene by single-photon absorption at 193.3 nm has also been determined to be 0.21 +/- 0.04.

  DOI：

  10.1021/j100168a029

文献信息

• Chemical dynamics of d1-methyldiacetylene (CH3CCCCD; X 1A1) and d1-ethynylallene (H2CCCH(C2D); X 1A′) formation from reaction of C2D(X 2Σ+) with methylacetylene, CH3CCH(X 1A1)
  作者：R. I. Kaiser、C. C. Chiong、O. Asvany、Y. T. Lee、F. Stahl、P. von R. Schleyer、H. F. Schaefer

  DOI：10.1063/1.1330233

  日期：2001.2.22

  The crossed beam reaction of the d1-ethynyl radical C2D(X 2Σ+), with methylacetylene, CH3CCH(X 1A1), was investigated at an average collision energy of 39.8 kJ mol−1. Our experimental results were combined with electronic structure calculations. The chemical reaction dynamics are indirect, involve three distinct channels, and are initiated via a barrierless addition of C2D to the acetylenic bond through

  研究了 d1-乙炔基自由基 C2D(X 2Σ+) 与甲基乙炔 CH3CCH(X 1A1) 的交叉束反应，平均碰撞能量为 39.8 kJ mol-1。我们的实验结果与电子结构计算相结合。化学反应动力学是间接的，涉及三个不同的通道，并通过长寿命的顺式和反式 CH3CCH(C2D)、1-乙炔基丙烯-2-基中间体将 C2D 无障碍地添加到炔键上而引发。持有甲基的碳原子的减少的接受锥有利于在与炔属氢原子相邻的碳原子处形成碳-碳σ键。C2D 与部分氘代甲基乙炔 CD3CCH 的交叉光束实验明确表明，反应性中间体分解形成甲基二乙炔 CD3CCCCD（通道 1，70%–90%)，以及少量的乙炔基丙二烯，D2CCCH(C2D)（通道 2；10%–30%），通过位于产物上方 7–15 kJ mol-1 的出口过渡态的异构体。这 ...
• Atomic and molecular hydrogen elimination in the crossed beam reaction of d1-ethinyl radicals C2D(X 2Σ+) with acetylene, C2H2(X 1Σg+): Dynamics of d1-diacetylene (HCCCCD) and d1-butadiynyl (DCCCC) formationPresented at the XIX International Symposium on Molecular Beams, Rome, 3–8 June, 2001.
  作者：R. I. Kaiser、F. Stahl、P. v. R. Schleyer、H. F. Schaefer III

  DOI：10.1039/b110559k

  日期：2002.6.17

  reaction dynamics to form d1-diacetylene, DCCCCH (X 1Σ+), and the d1-butadiynyl radical, DCCCC, via the reaction of d1-ethinyl, C2D (X 2Σ+), with acetylene, C2H2 (X 1Σg+), are explored in a crossed molecular beam experiment at an average collision energy of 26.1 kJ mol−1. The experiments show that the reaction follows indirect scattering dynamics via a C4H2D intermediate. The calculations confirm that

  通过 d1-乙炔基 C2D (X 2Σ+) 与乙炔 C2H2 (X 1Σg+) 反应形成 d1-二乙炔 DCCCCH (X 1Σ+) 和 d1-丁二炔基 DCCCC 的化学反应动力学，在平均碰撞能量为 26.1 kJ mol-1 的交叉分子束实验中进行了探索。实验表明，该反应通过 C4H2D 中间体遵循间接散射动力学。计算证实该反应没有进入障碍并且它通过乙炔基对乙炔分子的π电子密度的攻击而进行。最初形成的 trans-1-d-ethinylvinyl-2 (HCCHC2D) 中间体重排为其顺式形式；发现后者主要通过 H 原子发射分解形成 d1-联乙炔、HCCCCD (X 1Σ+) 和 H (2S1/2)（通道 1）。第二个涉及 [1, 2]-H 转移在 trans-HCCHC2D 中产生 1-d-ethinylvinyl-1 自由基。后一个通道显示了两条碎裂途径：分子氢消除形成 d1-丁二炔基
• Photodissociation of acetylene at 193.3 nm
  作者：S. Satyapal、R. Bersohn

  DOI：10.1021/j100174a004

  日期：1991.10

  The laser-induced fluorescence of H and D products has been used to study the photodissociation dynamics of C2H2, C2D2, HCCD, and CH3CCD at 193.3 nm. The quantum yield for the production of H atoms from acetylene by a one-photon process is determined to be 0.26 +/- 0.04. The average translational energies of D atoms from C2D2 and CH3CCD were 8.0 +/- 1.4 and 9.5 +/- 1.5 kcal/mol. No H atoms were detected as photoproducts of CH3CCD. These facts show that dissociation is faster than internal vibrational redistribution. No anisotropy is found in the Doppler profile as a function of polarization of the photolysis light. The atomic H/D ratio of HCCD is 2.1 +/- 0.2 at 193 nm and 0.93 +/- 0.10 at 157 nm. The low ratio at 193 nm argues against tunneling as a dissociation mechanism.
• Temperature dependence of the reaction C2H (C2D) + O2 between 295 and 700 K
  作者：Holger Thiesemann、Craig A. Taatjes

  DOI：10.1016/s0009-2614(97)00396-5

  日期：1997.5

  The rate coefficients for the reactions of C2H and C2D with O-2 have been measured in the temperature range 295 K less than or equal to T less than or equal to 700 K. Both reactions show a slightly negative temperature dependence in this temperature range, with k(C2H+O2) = (3.15 +/- 0.04) x 10(-11) (T/295 K)(-(0.16+/-0.02)) cm(3) molecule(-1) s(-1). The kinetic isotope effect is k(C2H)/k(C2D) = 1.04 +/- 0.03 and is constant with temperature to within experimental error. The temperature dependence and the C2H + O-2 kinetic isotope effect are consistent with a capture-limited metathesis reaction, and suggest that formation of the initial HCCOO adduct is rate-limiting.
• Rate constants (296-1700 K) for the reactions ethynyl radical + acetylene .fwdarw. C4H2 + H and C2D + C2D2 .fwdarw. C4D2 + D
  作者：Kuan S. Shin、Joe V. Michael

  DOI：10.1021/j100168a029

  日期：1991.7

  Rate constants for the reactions C2H + C2H2 --> C4H2 + H and C2D + C2D2 --> C4D2 + D have been measured over the temperature range 296-1475 and 1226-1700 K, respectively. For the high-temperature experiments, the method was the laser photolysis-shock tube technique (LP-ST); however, for the room-temperature experiments, the laser photolysis-resonance absorption (LP-RA) technique was used. These techniques utilize the atomic resonance absorption spectroscopy (ARAS) method to monitor H or D atom formation. The results for C2H + C2H2 --> C4H2 + H may be represented by the Arrhenius expression k1H = 3.02 x 10(-10) exp(-235 K/T) cm3 molecule-1 s-1 or may be represented by the simple average of all values, k1H = (1.9 +/- 0.8) x 10(-10) cm3 molecule-1 s-1, over the temperature range 296-1475 K. The rate constant for the reaction C2D + C2D2 --> C4D2 + D can be represented by a simple average of the experimental values, k1D = (1.8 +/- 0.5) x 10(-10) cm3 molecule-1 s-1, over the temperature range 1226-1700 K. The primary quantum yield for H atom production from acetylene by single-photon absorption at 193.3 nm has also been determined to be 0.21 +/- 0.04.