Ethoxy radical-d5 | 83364-08-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Ethoxy radical-d5
• CAS: 83364-08-3
• 化学式: C₂H₅O
• 分子量: 50.0214
• InChiKey: VOLGAXAGEUPBDM-ZBJDZAJPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  3
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  1
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  Ethoxy radical-d5 以 水 为溶剂， 生成 1,2,2,2-tetradeuterio-1-deuteriooxy-ethyl
  参考文献：
  名称：

  •OH自由基在水溶液中从正和碳氘代乙醇和甲胺中提取氢的动力学同位素效应

  摘要：

  已经确定了 •OH 自由基在 H2O 溶液中与乙醇（CH3CH2OH 和 CD3CD2OH）和甲胺（CH3NH2 和 CD3NH2）反应的各种途径的选择性 H/D 动力学同位素效应 (KIE)。KIE 已经从总体速率常数和在与这些化合物的 •OH 反应中生成单个初级自由基的产率进行了评估。用于产率测定的分析方法是使用合适的清除剂进行氧化还原滴定，即甲基紫精和 Fe(CN)63- 用于还原自由基（CH3C•HOH/CD3C•DOH 和•CH2NH2/•CD2NH2）以及 I- 和对苯二酚对于氧化自由基（CH3CH2O•/CD3CD2O• 和•NHCH3/•NHCD3）。除了相对于总有效•OH 的产率之外，获得的数值结果还包括大多数这些清除反应的绝对速率常数。对于酒精，主要过程（几乎 90%）是从 Cα 键中提取 H/D，KIE = 1.96。对于甲胺，只有 37% (H) 和 26% (D)

  DOI：

  10.1021/jp027790e
• 作为产物：
  描述：

  甜蜜素 在 fluorine 作用下， -50.1~149.9 ℃ 、133.32 Pa 条件下， 生成 Ethoxy radical-d5
  参考文献：
  名称：

  Ethoxy Radical Yield in the System C2D5OH plus F(2P) plus F2 at P = 1 Torr and T = 223-423 K

  摘要：

  A discharge flow reactor with mass spectrometric detection has been used to determine the fractional yield of ethoxy, Y(EtO), from the reaction of F(P-2) with C2D5OH. The chemical titration method that was used depends only upon the occurrence of the fast chain reaction, F-2 + C2D4OH --> C2D4OH + F, and the ability to measure relative concentrations of ethoxy radical. Ethoxy concentration was proportional to the detected ion count signal at m/z 50. [Ethoxy] was titrated to an asymptote with a large excess of F-2. The titration removes hydroxyethyl radicals and regenerates F so that, at the asymptote, each F initially present will have formed one ethoxy radical. The experimental value of Y(EtO) is the ratio of the m/z 50 signal in the absence of F-2 to the signal in the presence of F-2. The measured values of Y(EtO) +/- (1 sigma) are 0.62 +/- 0.08 at 223 K, 0.55 +/- 0.06 at 300 K, and 0.39 +/- 0.02 at 423 K. An Arrhenius analysis of these data implies that the average activation energy for abstraction at a C-D bond is about 1 kcal/mol larger than that for abstraction at the O-H bond. The activation energy for attack at O-H is likely to be near zero. Allowing F(P-2) to react with large excesses of ethanol and F-2 provides a good clean source of ethoxy radical.

  DOI：

  10.1021/j100055a018

文献信息

• Khatoon, T.; Edelbuettel-Einhaus, J.; Hoyermann, K., Berichte der Bunsen-Gesellschaft, 1989, vol. 93, p. 626 - 632
  作者：Khatoon, T.、Edelbuettel-Einhaus, J.、Hoyermann, K.、Wagner, H. Gg.

  DOI：——

  日期：——
• Kinetic Isotope Effect for Hydrogen Abstraction by ^•OH Radicals from Normal and Carbon-Deuterated Ethyl Alcohol and Methylamine in Aqueous Solutions
  作者：Marija Bonifačić、David A. Armstrong、Igor Štefanić、Klaus-Dieter Asmus

  DOI：10.1021/jp027790e

  日期：2003.7.1

  Selective H/D kinetic isotope effects (KIEs) have been determined for the various routes by which •OH radicals react with ethanol (CH3CH2OH and CD3CD2OH) and methylamine (CH3NH2 and CD3NH2) in H2O solutions. The KIEs have been evaluated from overall rate constants and the yields in which the individual primary radicals were generated in the •OH reaction with these compounds. The analytical method applied

  已经确定了 •OH 自由基在 H2O 溶液中与乙醇（CH3CH2OH 和 CD3CD2OH）和甲胺（CH3NH2 和 CD3NH2）反应的各种途径的选择性 H/D 动力学同位素效应 (KIE)。KIE 已经从总体速率常数和在与这些化合物的 •OH 反应中生成单个初级自由基的产率进行了评估。用于产率测定的分析方法是使用合适的清除剂进行氧化还原滴定，即甲基紫精和 Fe(CN)63- 用于还原自由基（CH3C•HOH/CD3C•DOH 和•CH2NH2/•CD2NH2）以及 I- 和对苯二酚对于氧化自由基（CH3CH2O•/CD3CD2O• 和•NHCH3/•NHCD3）。除了相对于总有效•OH 的产率之外，获得的数值结果还包括大多数这些清除反应的绝对速率常数。对于酒精，主要过程（几乎 90%）是从 Cα 键中提取 H/D，KIE = 1.96。对于甲胺，只有 37% (H) 和 26% (D)
• Ethoxy Radical Yield in the System C2D5OH plus F(2P) plus F2 at P = 1 Torr and T = 223-423 K
  作者：Denis J. Bogan、Fred L. Nesbitt

  DOI：10.1021/j100055a018

  日期：1994.1

  A discharge flow reactor with mass spectrometric detection has been used to determine the fractional yield of ethoxy, Y(EtO), from the reaction of F(P-2) with C2D5OH. The chemical titration method that was used depends only upon the occurrence of the fast chain reaction, F-2 + C2D4OH --> C2D4OH + F, and the ability to measure relative concentrations of ethoxy radical. Ethoxy concentration was proportional to the detected ion count signal at m/z 50. [Ethoxy] was titrated to an asymptote with a large excess of F-2. The titration removes hydroxyethyl radicals and regenerates F so that, at the asymptote, each F initially present will have formed one ethoxy radical. The experimental value of Y(EtO) is the ratio of the m/z 50 signal in the absence of F-2 to the signal in the presence of F-2. The measured values of Y(EtO) +/- (1 sigma) are 0.62 +/- 0.08 at 223 K, 0.55 +/- 0.06 at 300 K, and 0.39 +/- 0.02 at 423 K. An Arrhenius analysis of these data implies that the average activation energy for abstraction at a C-D bond is about 1 kcal/mol larger than that for abstraction at the O-H bond. The activation energy for attack at O-H is likely to be near zero. Allowing F(P-2) to react with large excesses of ethanol and F-2 provides a good clean source of ethoxy radical.