neopentylperoxy radical | 27974-64-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: neopentylperoxy radical
• 英文别名: Propyldioxy, 2,2-dimethyl-
• CAS: 27974-64-7
• 化学式: C₅H₁₁O₂
• 分子量: 103.141
• InChiKey: AQICCZMPYQHHFO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  7
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  10.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  neopentylperoxy radical 在 氢气 、 氧气 作用下， 生成
  参考文献：
  名称：

  新戊烷氧化参与的基本反应的阿累尼乌斯参数

  摘要：

  通过在380–520°C的温度范围内，将新戊烷添加到H 2 + O 2的缓慢反应混合物中，研究了在氧化环境中新戊基自由基的反应。在很宽的混合物组成范围内，在这些温度下唯一可检测到的初始产物是3,3-二甲基氧杂环丁烷（DMO），丙酮，异丁烯，甲烷和甲醛。涉及形成新戊基过氧化氢（QOOH）自由基的相对简单的机理给出了产物收率的定量解释。尽管异丁烯的主要来源是新戊基的CC均相裂解，但在反应（6）（CH 3）2 C（CH 2 OOH）CH 2 →（CH 3）2 C CH 2 + HCHO + OH。（6）

  DOI：

  10.1039/f19827801615
• 作为产物：
  描述：

  新戊烷 在 氧气 、 氯 作用下， -25.1~99.9 ℃ 、101.32 kPa 条件下， 生成 neopentylperoxy radical
  参考文献：
  名称：

  新戊基过氧和叔丁基过氧自由基的光谱和自反应的快速光解研究

  摘要：

  新戊基过氧自由基的自反应neo-C 5 H 11 O 2（NPTO 2）：NPTO 2 + NPTO 2 →2t-C 4 H 9 CH 2 O + O 2（1 a），→tC 4 H 9 CHO + tC 4 H 9 CH 2 OH + O 2（1 b），→tC 4 H 9 CH 2 OOCH 2 C 4 H 9 -t + O 2（1 c），已在248至373 K和50至760 Torr的总压力下进行了研究。fromed的neopentylperoxy自由基经由信道（1一）反应，最实验条件下，由单分子分解：TC 4 ħ 9 CH 2 ö+ M→的tC 4 H ^ 9 + HCHO + M。（2）。如此形成的叔丁基自由基在该工作中采用的条件下迅速转化为叔丁基过氧自由基。这些自由基在NPTO 2衰变的时间尺度上是无反应性的，并且可以通过以下方式确定反应（1）的支化比它们的紫外线吸收。反应（1）的

  DOI：

  10.1039/ft9908602927

文献信息

• Kinetics of the Cross Reactions of CH₃O₂ and C₂H₅O₂ Radicals with Selected Peroxy Radicals
  作者：Eric Villenave、Robert Lesclaux

  DOI：10.1021/jp960765m

  日期：1996.1.1

  be between the rate constants for the self-reactions of RO2 and CH3O2 (or C2H5O2). However, when the RO2 self-reaction is fast, the cross reaction with CH3O2 (or C2H5O2) is also fast, with similar rate constants for both reactions, suggesting that these particular peroxy radical cross reactions can play a significant role in the chemistry of hydrocarbon oxidation processes in the troposphere and in

  使用两种技术研究了选定的过氧自由基（RO 2）与CH 3 O 2和与C 2 H 5 O 2的反应动力学：准分子激光光解法和常规闪速光解法，均与紫外吸收光谱法结合。在适当的烃存在下，通过分子氯的光解或通过适当的烷基氯的光解，产生自由基。除烯丙基过氧自由基与CH 3 O 2的反应外，所有此类交叉反应动力学均在760 Torr总压力和室温下进行。，对于将其291和423之间所确定的速率常数K，从而产生以下速率表达式：  ķ 15 =（2.8±0.7）×10 -13 EXP [（515±75）/ Ť ]厘米3分子-1小号- 1。（2.0±0.5）×10 -13，（1.5±0.5）×10 -12，（9.0±0.15）×10 -14，<2.0×10 -12，（2.5±0.5）×10 -12，和CH 3 O 2的反应获得了（8.2±0.6）×10 -12（cm 3分子-1 s -1的单位）。具有C 2 H
• Kinetics of the reactions between alkyl radicals and molecular oxygen in aqueous solution
  作者：Adam Marchaj、Douglas G. Kelley、Andreja Bakac、James H. Espenson

  DOI：10.1021/j100164a051

  日期：1991.5

  The rate constant for the reaction R. + O2 --> ROO. in aqueous solution was determined for 18 alkyl radicals by laser flash photolysis. The values are all at the diffusion-controlled limit and lie in the range (1.6-4.9) x 10(9) L mol-1 s-1. The radicals studied are primary, substituted primary, secondary, and benzyl radicals.
• A kinetic and mechanistic study of the reaction of neopentylperoxy radicals with hydroperoxy radical
  作者：David M. Rowley、Robert Lesclaux、Phillip D. Lightfoot、Kevin Hughes、Michael D. Hurley、Sara Rudy、Timothy J. Wallington

  DOI：10.1021/j100196a037

  日期：1992.8

  The kinetics and mechanism of the reaction between neopentylperoxy radicals and hydroperoxy radicals: neo-C5H11O2 + HO2 --> neo-C5H11OOH + O2 (1), have been studied between 248 and 365 K, using the flash photolysis/time-resolved UV absorption and the blacklamp photolysis/FTIR product analysis techniques. The rate constant for reaction 1, k1, is significantly larger than that for smaller primary alkylperoxy radicals, with k1/cm3 molecule-1 s-1 = (1.43 +/- 0.46) X 10(-13) exp((1380 +/- 100) K/T), giving k1/cm3 molecule-1 s-1 = (1.5 +/- 0.4) x 10(-11) at 298 K. Consideration of possible random and systematic errors results in absolute uncertainties of 25% in k1 over the experimental temperature range. Product analysis studies at 296 +/- 2 K show that the yield of hydroperoxide from reaction 1 is (92 +/- 2)%; possible systematic errors may add an additional 15% uncertainty. It is concluded that the rate constant for the generic reaction RO2 + HO2 Used in the modeling of non-methane hydrocarbon atmospheric chemistry should be increased. The rate constant for the reaction of chlorine atoms with neopentane, Cl + neo-C5H12 --> HCl + neo-C5H11 (3), was also measured relative to that for the reaction of chlorine atoms with methanol, Cl + CH3OH --> HCl + CH2OH (5). Within experimental error, k3 is independent of temperature over the range 248-366 K, with k3/cm3 molecule-1 s-1 = (1.16 +/- 0.05) x 10(-10), using k5/cm3 molecule-1 s-1 = 5.7 X 10(-11). The error in k3 does not include uncertainties in k5. Errors are 1-sigma.
• Daasbjerg, Kim; Lund, Henning, Acta Chemica Scandinavica, 1993, vol. 47, # 6, p. 597 - 604
  作者：Daasbjerg, Kim、Lund, Henning

  DOI：——

  日期：——
• Flash photolysis study of the spectra and self-reactions of neopentylperoxy and t-butylperoxy radicals
  作者：Phillip D. Lightfoot、Pascal Roussel、Bernard Veyret、Robert Lesclaux

  DOI：10.1039/ft9908602927

  日期：——

  range studied here. The non-terminating channel (1a) becomes increasingly important with increasing temperature, with β=(197 ± 67)exp[-(1658 ± 98)/T], where β is the ratio of those radicals which react via the non-terminating channel (1a) to those which react via the terminating channels (1b) and (1c). By measuring the reduction in the fraction of NPYO2 radicals converted to t-butylperoxy radicals with

  新戊基过氧自由基的自反应neo-C 5 H 11 O 2（NPTO 2）：NPTO 2 + NPTO 2 →2t-C 4 H 9 CH 2 O + O 2（1 a），→tC 4 H 9 CHO + tC 4 H 9 CH 2 OH + O 2（1 b），→tC 4 H 9 CH 2 OOCH 2 C 4 H 9 -t + O 2（1 c），已在248至373 K和50至760 Torr的总压力下进行了研究。fromed的neopentylperoxy自由基经由信道（1一）反应，最实验条件下，由单分子分解：TC 4 ħ 9 CH 2 ö+ M→的tC 4 H ^ 9 + HCHO + M。（2）。如此形成的叔丁基自由基在该工作中采用的条件下迅速转化为叔丁基过氧自由基。这些自由基在NPTO 2衰变的时间尺度上是无反应性的，并且可以通过以下方式确定反应（1）的支化比它们的紫外线吸收。反应（1）的