| 12693-15-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 12693-15-1
• 化学式: CO₂*CO₂
• 分子量: 88.0196
• InChiKey: HJSCKHJPOWMRKO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.17
• 重原子数：
  6.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  68.28
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  以 neat (no solvent) 为溶剂， 生成 carbon dioxide cation
  参考文献：
  名称：

  Photon driven charge transfer half‐collisions: The photodissociation of CO₂⋅O⁺₂ cluster ions with resolution of the O₂ product vibrational states

  摘要：

  The photodissociation dynamics of the CO2⋅O+2 cluster are studied in a crossed ion beam–laser beam apparatus from λ=590 nm to λ=357 nm. At all wavelengths only CO+2/O2 products are observed even though O+2/CO2 products are lower in energy by 1.71 eV. The absolute cross section for photodestruction of CO2⋅O+2 is measured and increases smoothly from less than 1×10−18 cm2 at 590 nm to approximately 7×10−18 cm2 at 357 nm. In the range 590–458 nm ground electronic state CO+2(X 2Π)/O2(X 3∑) products are formed. Arguments are made that indicate that the O2 product is selectively vibrationally excited to the highest level energetically allowed (ν=0,1, or 2 depending on the wavelength). Asymmetry parameter analysis indicates that the photoexcited state of CO2⋅O+2 accessed is repulsive and the cluster dissociates in times short compared to a rotational period. At 357 nm the mechanism changes. Arguments are made that unambiguously indicate the O2 product is electronically excited at this wavelength and the product states are CO+2(X 2Π)/O2(a 1Δ). In addition, 10%–25% of the photoexcited clusters at 357 nm may initially be formed in a bound state that subsequently vibrationally predissociates. The large majority of the products at this wavelength are formed by direct dissociation from a repulsive state, however, similar to the longer wavelength data.

  DOI：

  10.1063/1.453105
• 作为产物：
  描述：

  carbon dioxide cation 、 二氧化碳 生成
  参考文献：
  名称：

  A laser–ion beam study of the photodissociation dynamics of the (CO₂)⁺₃ cluster

  摘要：

  The results of a study of the visible wavelength photodissociation dynamics of the (CO2)+3 cluster ion are presented. The experiments were performed using a crossed laser–ion beam apparatus. The photodissociation spectrum, product branching ratios, product angular distributions, and product energy distributions are reported. The main product from visible wavelength photodissociation of (CO2)+3 is CO+2. The results suggest photodissociation of (CO2)+3 is a two-step process: photon absorption by a (CO2)+2 chromophore, instantaneous ejection of a CO2 monomer unit derived from the chromophore, and formation of a transient dimer species; this is followed by dissociation of the transient dimer species which may survive for several rotational periods.

  DOI：

  10.1063/1.449976

文献信息

• On Raman-induced photodissociation of neutral van der Waals clusters with visible laser light
  作者：Andrea Boschetti、Mario Scotoni、Luigi Quercia、Davide Bassi

  DOI：10.1016/0009-2614(89)87284-7

  日期：1989.6

  The photodissociation of (CO2)n and Arn clusters has been investigated in a crossed-beams experiment, by means of the time-resolved opto-thermal technique. Clusters have been irradiated using both non-resonant visible and resonant infrared radiation (for (CO2)n only). The cross section for visible photodissociation of neutral (CO2)n clusters has been estimated to be at least four orders of magnitude

  借助时间分辨光热技术，在交叉光束实验中研究了（CO 2）n和Ar n团簇的光解离。已经使用非共振可见光和共振红外辐射（仅用于（CO 2）n）辐照了团簇。据估计，中性（CO 2）n团簇的可见光解离截面比Stamatovic，Howorka，Scheier和Märk报道的截面至少小四个数量级。
• Determination of the stabilities of CO2+• (CO2)n and O2+• (CO2)n clusters with n=1–6
  作者：Kenzo Hiraoka、Genei Nakajima、S. Shoda

  DOI：10.1016/0009-2614(88)87495-5

  日期：1988.5

  Thermodynamic values for clustering reactions of the radical cations CO2+ and O2+ with carbon dioxide were measured with a pulsed electron beam mass spectrometer. CO2+• (CO2)n has the form of a “shell structure”, i.e., (CO2)2+• (CO2)n-1. Generally, the bond energies of symmetric radical cation dimers B+•—B increase with increasing ionization energy of B.

  用脉冲电子束质谱仪测量自由基阳离子CO 2 +和O 2 +与二氧化碳的聚集反应的热力学值。CO 2 +•（CO 2）n具有“壳结构”的形式，即，（CO 2）2 +•（CO 2）n -1。通常，对称自由基阳离子二聚体B +• -B的键能随B的电离能的增加而增加。
• Thermochemistry for the gas-phase ion-molecule clustering of CO2+CO2, SO2+CO2, N2O+N2O, O2+CO2, NO+CO2, O2+N2O and NO+N2O: description of a new hybrid drift tube/ion source with coaxial electron beam and ion exit apertures
  作者：Andreas J. Illies

  DOI：10.1021/j100321a037

  日期：1988.5