2-propoxy radical | 3958-66-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-propoxy radical
• 英文别名: 1-Methyl ethoxy radical
• CAS: 3958-66-5
• 化学式: C₃H₇O
• 分子量: 59.088
• InChiKey: ZOAMZFNAPHWBEN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  4
• 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：

  2-propoxy radical 在 氧化亚氮 作用下， 288.0 ℃ 、6.67 kPa 条件下， 生成 亚硝酸异丙酯
  参考文献：
  名称：

  Rate constants for the reactions of C2H5O, i-C3H7O, and n-C3H7O with NO and O2 as a function of temperature

  摘要：

  The rate constants of the reactions of ethoxy (C2H5O), i-propoxy (i-C3H7O) and n-propoxy (n-C3H7O) radicals with O-2 and NO have been measured as a function of temperature. Radicals have been generated by laser photolysis from the appropriate alkyl nitrite and have been detected by laser-induced fluorescence. The following Arrhenius expressions have been determined:(R-1) C2H5O + O-2 --> products k(1) = (2.4 +/- 0.9) X 10(-14) exp(-2.7 +/- 1.0 kJmol(-1)/RT) cm(3) s(-1) 295K < T < 354K p = 100 Torr(R-2) i-C3H7O + O-2 --> products k(2) = (1.6 +/- 0.2) X 10(-14) exp(-2.2 +/- 0.2 kJmol(-1)/RT) cm(3) s(-1) 288K < T < 364K p = 50-200 Torr(R-3) n-C3H7O + O-2 --> products k(3) = (2.5 +/- 0.5) X 10(-14) exp(-2.0 +/- 0.5 kJmol(-1)/RT) cm(3) s(-1) 289K < T < 381K p = 30-100 Torr(R-4) C2H5O + NO --> products k(4) = (2.0 +/- 0.7) X 10(-11) exp(0.6 +/- 0.4 kJmol(-1)/RT) cm(3) s(-1) 286K < T < 388K p = 30-500 Torr(R-5) i-C3H7O + NO --> products k(5) = (8.9 +/- 0.21 x 10(-12) exp(3.3 +/- 0.5 kJmol(-1)/RT) cm(3) s(-1) 286K < T < 389K p = 30-500 Torr(R-6) n-C3H7O + NO --> products k(6) = (1.2 +/- 0.2) X 10(-11) exp(2.9 +/- 0.4 kJmol(-1)/RT) cm(3)s(-1) 289K < T < 380K p = 30-100 TorrAll reactions have been found independent of total pressure between 30 and 500 Torr within the experimental error. (C) 1999 John Wiley & Sons, Inc.

  DOI：

  10.1002/(sici)1097-4601(1999)31:12<860::aid-kin4>3.0.co;2-e
• 作为产物：
  描述：

  亚硝酸异丙酯 生成 2-propoxy radical
  参考文献：
  名称：

  伯和仲烷氧基的分散荧光光谱。

  摘要：

  通过泵送BX激光诱导的荧光激发光谱的不同振动带，在超音速喷射冷却条件下观察到1-丙氧基，1-丁氧基，2-丙氧基和2-丁氧基的分散荧光（DF）光谱。记录了1-丙氧基的两个构象，1-丁氧基的可能的五个构象的三个构象，2-丙氧基的一个可能的构象和2-丁氧基的可能的三个构象的两个构象的DF光谱。频谱分析产生了地面X和低洼A电子态的无振动能级的能量分离，以及它们的振动频率。在所有情况下，DF谱的振动结构都以CO拉伸进程为主，从而产生X态（在大多数情况下为A态）的nuCO拉伸频率。除了实验工作，进行了量子化学计算，以帮助分配X状态的振动能级，对于某些构象异构体，也有助于A状态的能级。对异构体的不同构象异构体进行了几何优化，并确定了它们在基态中的能量差异。提供了不同构象的接近的X和A状态的能量分离的计算结果，以便与实验观察进行比较。

  DOI：

  10.1063/1.1814104

文献信息

• Laser flash photolysis determination of absolute rate constants for reactions of bromine atoms in solution
  作者：J. C. Scaiano、M. Barra、M. Krzywinski、R. Sinta、G. Calabrese

  DOI：10.1021/ja00071a048

  日期：1993.9

  dibromides at 266 nm produces bromine atoms with a quantum yield of ∼2.0. This results from an efficient primary photocleavage of a C-Br bond, followed by rapid elimination of a second bromine atom from radicalsofthe type RCH-CH 2 Br. This cleavage occurs with a lifetime of <20 ns at room temperature. Bromine atoms react with bromine ions with a rate constant of 1.6×10 10 M -1 s -1 to yield Br 2 .-

  邻位二溴化物在 266 nm 处的光分解产生量子产率为~2.0 的溴原子。这是由于 C-Br 键的有效初级光裂解，然后从 RCH-CH 2 Br 型自由基中快速消除了第二个溴原子。这种裂解在室温下以 <20 ns 的寿命发生。溴原子与溴离子以1.6×10 10 M -1 s -1 的速率常数反应生成Br 2 .- ，一种易于检测且寿命长的自由基离子。该反应可用作探针以确定溴原子其他反应的绝对速率常数
• The thermal charge-transfer reduction of uranyl UO22+(VI) to UO2+(V) by various functionalized organic compounds, and evidence for possible spin-spin interactions between UO2+(V) and hydroxymethyl ( CH2OH) radical and between UO2+(V) and diphenyl sulfide radical cation (Ph2S+)
  作者：Xiaoping Sun、Derrick R.J. Kolling、Seth Deskins、Ethan Adkins

  DOI：10.1016/j.ica.2018.07.049

  日期：2018.11

  ArO radical (singlet, g = 1.98), respectively. Both EPR and UV-Vis studies indicate that the reactions followed the ground-state charge-transfer mechanisms similar to that of the UO22+/methanol reaction. EPR evidence supported formation of the [UO2+, Ph2S+ ] ion-radical pair in the charge-transfer reaction of UO22+ and Ph2S and spin-spin interactions within the ion-radical pair. The sulfuric-acid-catalyzed

  摘要线性铀酰UO22 +（VI）阳离子（D∞h对称）在无水甲醇和甲醇-水混合物中的UV-Vis光谱中于350–400 nm处显示强而宽的吸收。吸收强度（由375 nm处的吸光度表示）分别直接与甲醇和UO22 +（VI）的摩尔浓度成正比。线性关系表明形成了电子给体-受体（EDA）络合物[UO22 +，CH3OH]。在350–400 nm处的吸收来自[UO22 +，CH3OH]络合物中从CH3OH（电子供体）到UO22 +（电子受体）的电荷转移（单电子转移）。对UO22 + -CH3OH和UO22 + -CH3OH-H2O各种混合物的电子顺磁共振（EPR）研究表明，电荷转移在黑暗中也很缓慢，导致CH3OH将UO22 +（VI）热还原为UO2 +（V）（单峰，g = 2.08），并且CH3OH被氧化为羟甲基CH2OH自由基（产生轴向信号）。据信电荷转移氧化还原反应是通过EDA [UO22 +，C
• Hydrogenative cyclization of levulinic acid into γ-valerolactone by photocatalytic intermolecular hydrogen transfer
  作者：Hongxia Zhang、Min Zhao、Tianjian Zhao、Li Li、Zhenping Zhu

  DOI：10.1039/c5gc02971f

  日期：——

  A hydrogenation–dehydrogenation coupling process efficiently realized an intermolecular hydrogen transfer from isopropanol to LA under photocatalytic conditions over gold-loaded TiO₂ catalysts.

  一种氢化-脱氢耦合过程在金负载的TiO₂催化剂的光催化条件下，高效地实现了异丙醇向LA的分子间氢转移。
• Kinetics of the (CH3)2CHCO and (CH3)3CCO radical decomposition: temperature and pressure dependences
  作者：Alexandre Tomas、Eric Villenave、Robert Lesclaux

  DOI：10.1039/a909377j

  日期：——

  Flash photolysis coupled to UV absorption spectrometry was used for a relative measurement of the (CH3)2CHCO and (CH3)3CCO radical decomposition rate constants. The reference reaction was the association reaction of (CH3)2CHCO and (CH3)3CCO with O2, for which the same rate constant as that of the CH3CO+O2 reaction was assumed: k2=3.2×10−12 cm3 molecule−1 s−1 (R. Atkinson, D. L. Baulch, R.A. Cox, R

  闪光光解耦合紫外吸收光谱法用于 (CH3)2CHCO 和 (CH3)3CCO 自由基分解速率常数的相对测量。参考反应是 (CH3)2CHCO 和 (CH3)3CCO 与 O2 的缔合反应，假设与 CH3CO+O2 反应的速率常数相同：k2=3.2×10-12 cm3 分子-1 s- 1 (R. Atkinson, DL Baulch, RA Cox, RF Jr. Hampson, JA Kerr, MJ Rossi 和 J. Troe, J. Phys. Chem. Ref. Data, 1999, 28, 191)，与温度无关。在大气压（N2+O2）下得到的分解速率表达式为 k[(CH3)2CHCO]=3.8×10(12±1) exp[−(5970±600) K/T] s−1 (413 K
• 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：——