carbon dioxide | 1173022-38-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: carbon dioxide
• 英文别名: Carbon-12C dioxide-18O2, 95 atom % 18O, 99.9 atom % 12C
• CAS: 1173022-38-2
• 化学式: CO₂
• 分子量: 48.0
• InChiKey: CURLTUGMZLYLDI-MIVCBLKWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  3
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  水 、 dioxygen-(16)O 、 carbon dioxide 以 neat (no solvent, gas phase) 为溶剂， 生成 carbon dioxide
  参考文献：
  名称：

  Hyperthermal O-Atom Exchange Reaction O₂ + CO₂ through a CO₄ Intermediate

  摘要：

  O-2 and CO2 do not react under ordinary conditions because of the thermodynamic stability of CO2 and the large activation energy required for multiple double-bond cleavage. We present evidence for a gas-phase O-atom exchange reaction between neutral O-2 and CO2 at elevated collision energies (similar to 160 kcal mol(-1)) from crossed-molecular-beam experiments. CCSD(T)/aug-cc-pVTZ calculations demonstrate that isotope exchange can occur on the ground triplet potential energy surface through a short-lived CO4 intermediate that isomerizes via a symmetric CO4 transition state containing a bridging oxygen atom. We propose a plausible adiabatic mechanism for this reaction supported by additional spin-density calculations.

  DOI：

  10.1021/ja903944k
• 作为产物：
  描述：

  nitric oxide 、 二氧化三碳 在 SF₆ 、 Xe 作用下， 以 neat (no solvent, gas phase) 为溶剂， 生成 carbon dioxide 、 isocyanic-¹⁸Oacid 、 carbon nitride 、 一氧化碳 、 carbon monoxide
  参考文献：
  名称：

  CCO + NO 和 CCO + NO2 反应的动力学

  摘要：

  使用时间分辨红外二极管激光吸收光谱研究了 CCO 自由基与 NO 和 NO2 反应的动力学。在 298 K 时，速率常数确定为 kCCO+NO = (5.36 ± 0.5) × 10-11 和 kCCO+NO2 = (6.89 ± 0.5) × 10-11 cm3 分子-1 s-1。这些速率常数实际上具有在 298−573 K 范围内没有温度依赖性，Arrhenius 拟合由 kCCO+NO = (1.66 ± 0.5) × 10-10 exp[(−337 ± 100)/T] 和 kCCO+NO2 = (8.51 ± 1.5) × 10-11 exp[(−63 ± 80)/T]（误差线代表一个标准偏差）。对 CCO + NO 反应进行产物通道测量。考虑二次化学后，我们得到支化率 φ(CN + CO2) = 0.13 ± 0.05 和 φ(CO + NCO) = 0.87 ± 0.05 在 298

  DOI：

  10.1021/jp0304125

文献信息

• Infrared Spectroscopic and Density Functional Theory Study on the Reactions of Rhodium and Cobalt Atoms with Carbon Dioxide in Rare-Gas Matrixes
  作者：Ling Jiang、Yun-Lei Teng、Qiang Xu

  DOI：10.1021/jp0728095

  日期：2007.8.1

  Reactions of laser-ablated rhodium and cobalt atoms with carbon dioxide molecules in solid argon and neon have been investigated using matrix isolation infrared spectroscopy. The OMCO, O2MCO, OMCO(-) (M = Rh, Co), OCo2CO, and OCoCO(+) molecules have been formed and characterized on the basis of isotopic shifts, mixed isotopic splitting patterns, ultraviolet irradiation, CCl4-doping experiments, and

  使用基质隔离红外光谱研究了激光烧蚀的铑和钴原子与固体氩气和氖气中二氧化碳分子的反应。OMCO，O2MCO，OMCO（-）（M = Rh，Co），OCo2CO和OCoCO（+）分子已经形成，并根据同位素位移，混合同位素分裂模式，紫外线照射，CCl4掺杂实验进行了表征，以及激光功率的变化 对这些产品进行了密度泛函理论计算。实验和计算的振动频率，相对吸收强度和同位素位移之间的总体一致性支持从基质红外光谱中鉴定这些产物。
• Kinetics of the CCO + NO and CCO + NO₂ Reactions
  作者：W. David Thweatt、Mark A. Erickson、John F. Hershberger

  DOI：10.1021/jp0304125

  日期：2004.1.1

  The kinetics of the reaction of CCO radicals with NO and NO2 were studied using time-resolved infrared diode laser absorption spectroscopy. The rate constants were determined to be kCCO+NO = (5.36 ± 0.5) × 10-11 and kCCO+NO2 = (6.89 ± 0.5) × 10-11 cm3 molecule-1 s-1 at 298 K. These rate constants have virtually no temperature dependence over the range 298−573 K, with Arrhenius fits given by kCCO+NO

  使用时间分辨红外二极管激光吸收光谱研究了 CCO 自由基与 NO 和 NO2 反应的动力学。在 298 K 时，速率常数确定为 kCCO+NO = (5.36 ± 0.5) × 10-11 和 kCCO+NO2 = (6.89 ± 0.5) × 10-11 cm3 分子-1 s-1。这些速率常数实际上具有在 298−573 K 范围内没有温度依赖性，Arrhenius 拟合由 kCCO+NO = (1.66 ± 0.5) × 10-10 exp[(−337 ± 100)/T] 和 kCCO+NO2 = (8.51 ± 1.5) × 10-11 exp[(−63 ± 80)/T]（误差线代表一个标准偏差）。对 CCO + NO 反应进行产物通道测量。考虑二次化学后，我们得到支化率 φ(CN + CO2) = 0.13 ± 0.05 和 φ(CO + NCO) = 0.87 ± 0.05 在 298
• Hyperthermal O-Atom Exchange Reaction O₂ + CO₂ through a CO₄ Intermediate
  作者：Laurence Y. Yeung、Mitchio Okumura、Jeffrey T. Paci、George C. Schatz、Jianming Zhang、Timothy K. Minton

  DOI：10.1021/ja903944k

  日期：2009.10.7

  O-2 and CO2 do not react under ordinary conditions because of the thermodynamic stability of CO2 and the large activation energy required for multiple double-bond cleavage. We present evidence for a gas-phase O-atom exchange reaction between neutral O-2 and CO2 at elevated collision energies (similar to 160 kcal mol(-1)) from crossed-molecular-beam experiments. CCSD(T)/aug-cc-pVTZ calculations demonstrate that isotope exchange can occur on the ground triplet potential energy surface through a short-lived CO4 intermediate that isomerizes via a symmetric CO4 transition state containing a bridging oxygen atom. We propose a plausible adiabatic mechanism for this reaction supported by additional spin-density calculations.