3-Nitrotoluene radical anion

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-Nitrotoluene radical anion
• 化学式: C₇H₇NO₂
• 分子量: 137.138
• InChiKey: LNKLMKBQJLSFHG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.64
• 重原子数：
  10.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  46.2
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  3-Nitrotoluene radical anion 在 水 、 dioxide titanium 、 异丙醇 作用下， 生成 3-硝基甲苯
  参考文献：
  名称：

  Photocatalytic Reduction of Nitroorganics over Illuminated Titanium Dioxide:  Electron Transfer between Excited-State TiO₂ and Nitroaromatics

  摘要：

  The present study investigates the steady-state photocatalytic reduction of methyl viologen and a suite of monosubstituted nitrobenzenes. Reduction was carried out in deoxygenated, illuminated aqueous slurries of titanium dioxide (Degussa P25) in the presence of a sacrificial electron donor, 2-propanol. Langmuir-Hinshelwood plots were obtained for the reduction of each compound and found to be linear, with an average correlation of 0.98 and with a standard deviation on the correlations of 0.02. The concentration independent rates for nitroaromatic reduction obtained from these plots were normalized against the rate of methyl viologen reduction, and the ratio was used to solve for the rate constant of nitroaromatic reduction, assuming a bimolecular model. The assumptions behind this procedure were tested by the use of the Marcus expression. Using the reorganization energy for the reaction as the fitting variable, it was possible to fit the measured rates to the predicted rates with a reorganization energy of 138 kJ/mol.

  DOI：

  10.1021/jp973224l
• 作为产物：
  描述：

  3-硝基甲苯 在 e(-) 作用下， 生成 3-Nitrotoluene radical anion
  参考文献：
  名称：

  气相电子转移平衡引起的熵变和电子亲和力：A- + B = A + B-

  摘要：

  DOI：

  10.1021/j100403a037

文献信息

• Entropy changes and electron affinities from gas-phase electron-transfer equilibria: A- + B = A + B-
  作者：Swapan Chowdhury、Thomas Heinis、Eric P. Grimsrud、Paul Kebarle

  DOI：10.1021/j100403a037

  日期：1986.6
• Resonance Electron Capture Rate Constants for Substituted Nitrobenzenes
  作者：W. B. Knighton、R. S. Mock、D. S. McGrew、E. P. Grimsrud

  DOI：10.1021/j100065a036

  日期：1994.4

  We report here a new method for the determination of electron capture (EC) rate constants that utilizes a pulsed electron beam mass spectrometer. The method is first tested by measurements of the known dissociative electron capture rate constants for several halogenated methanes that have been extensively studied by other techniques. The resonance electron capture (REC) rate constants of nitrobenzene (NB) and 23 substituted nitrobenzenes (SNB's) are then determined for the first time at 125 degrees C in 10 Torr of methane buffer gas. The SNB's studied here include several sets of closely related structural isomers whose electron affinities (EA's) have been previously determined. It is shown that the REC rate constants of these compounds bear little systematic relationship with the EA's of these compounds. The REC rate constants of the SNB's are also compared with other previously reported characteristics associated with the negative ionization of these compounds, including their entropies of negative ionization, the lifetimes against autodetachment of their initially formed molecular anions, and the rates of autodetachment from electronically excited states of their molecular anions.
• Electron affinities of di- and tetracyanoethylene and cyanobenzenes based on measurements of gas-phase electron-transfer equilibria
  作者：Swapan. Chowdhury、Paul. Kebarle

  DOI：10.1021/ja00278a014

  日期：1986.9
• Photocatalytic Reduction of Nitroorganics over Illuminated Titanium Dioxide:  Electron Transfer between Excited-State TiO₂ and Nitroaromatics
  作者：John L. Ferry、William H. Glaze

  DOI：10.1021/jp973224l

  日期：1998.3.1

  The present study investigates the steady-state photocatalytic reduction of methyl viologen and a suite of monosubstituted nitrobenzenes. Reduction was carried out in deoxygenated, illuminated aqueous slurries of titanium dioxide (Degussa P25) in the presence of a sacrificial electron donor, 2-propanol. Langmuir-Hinshelwood plots were obtained for the reduction of each compound and found to be linear, with an average correlation of 0.98 and with a standard deviation on the correlations of 0.02. The concentration independent rates for nitroaromatic reduction obtained from these plots were normalized against the rate of methyl viologen reduction, and the ratio was used to solve for the rate constant of nitroaromatic reduction, assuming a bimolecular model. The assumptions behind this procedure were tested by the use of the Marcus expression. Using the reorganization energy for the reaction as the fitting variable, it was possible to fit the measured rates to the predicted rates with a reorganization energy of 138 kJ/mol.