carbon dioxide | 1173022-42-8

• 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-16O2, 99.9 atom % 12C, 99.93 atom % 16O
• CAS: 1173022-42-8
• 化学式: CO₂
• 分子量: 44.0
• InChiKey: CURLTUGMZLYLDI-SXRZRGFPSA-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：

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

  Electron spin resonance rare gas matrix studies of ¹²CO₂⁻, ¹³CO₂⁻, and C¹⁷O⁻₂: Comparison with ab initio calculations

  摘要：

  The 12C16O2−, 13C16O2−, 12C17O2−, and 12C16,17O2− radical anions have been generated by four independent methods and isolated in neon and argon matrices for detailed ESR (electron spin resonance) investigations. Included with these experimental measurements for the various magnetic parameters of CO−2 are high level ab initio calculations (MR SD-CI and others) of the 13C and 17O hyperfine A tensors. Some of the calculations included the effects of a 42-atom neon cage on the electronic structure of CO−2. Previous ESR studies of CO−2 have been conducted in more perturbing environments, such as ionic crystals, where the close proximity of the counter cation can alter the anion’s properties. A comparison of the earlier measurements in more interactive materials with these theoretical and rare gas matrix results reveals a significantly different distribution of the spin density. The neon magnetic parameters (MHz) for CO−2 are gx=2.0018, gy=1.9964, gz=2.0010; for 13C, Ax=320.4, Ay=296.1, Az=394.5; for 17O, Ax=−81.6, Ay=−74.9 and Az=−151.8. The argon results are similar to these neon values; isotropic spectra in argon were also observed at elevated temperatures that yielded giso and Aiso parameters consistent with the low temperature (4 K) anisotropic spectra.

  DOI：

  10.1063/1.472456

文献信息

• Energy Dependence of Oxygen Isotope Exchange and Quenching in the O(¹D) + CO₂ Reaction:  A Crossed Molecular Beam Study
  作者：Mark J. Perri、Annalise L. Van Wyngarden、Jim J. Lin、Yuan T. Lee、Kristie A. Boering

  DOI：10.1021/jp0485845

  日期：2004.9.1

  The dynamics of the 18O(1D) + 44CO2 oxygen isotope exchange reaction has been studied using a crossed molecular beam apparatus at collision energies of 4.2 and 7.7 kcal/mol. At both collision energies, two reaction channels are observed:  isotope exchange in which quenching to O(3P) occurs and isotope exchange in which the product oxygen atom remains on the singlet surface. Electronic quenching of

  18O(1D) + 44CO2 氧同位素交换反应的动力学已经使用交叉分子束装置在4.2 和7.7 kcal/mol 的碰撞能量下进行了研究。在两种碰撞能量下，都观察到两个反应通道：同位素交换，其中发生淬火到 O(3P) 和同位素交换，其中产物氧原子保留在单线态表面上。O(1D) 的电子猝灭是两种碰撞能量的主要通道，占 4.2 kcal/mol 同位素交换的 84% 和 7.7 kcal/mol 同位素交换的 67%。两个通道都通过一个相对于其旋转周期来说寿命很长的 CO3* 复合体进行。结合 Mebel 等人最近的 ab initio 和统计计算，复合物的长寿命表明统计同位素交换发生在 CO3* 复合物中（除了零点能量同位素效应），尽管尚不能排除在该反应中存在小的、动态驱动的非常规同位素效应。这些新的分子水平细节可能...
• Infrared spectra and density functional calculations of the SiCO4 molecule in solid argon
  作者：Jian Dong、Lei Miao、Mingfei Zhou

  DOI：10.1016/s0009-2614(02)00145-8

  日期：2002.3

  The SiCO4 molecule has been produced by reaction between silicon dioxide and carbon dioxide molecules in solid argon. Silicon dioxide molecules were prepared by reactions of laser-ablated silicon atoms with oxygen in excess argon. When carbon dioxide molecules were added in the reagent gas, new product absorptions at 1934.9, 1326.1, 1070.2 and were produced spontaneously on annealing. Based on isotopic

  SiCO 4分子是通过固体氩气中的二氧化硅和二氧化碳分子之间的反应产生的。通过激光烧蚀的硅原子与过量氩气中的氧反应制备二氧化硅分子。当将二氧化碳分子添加到反应气中时，新产品在1934.9、1326.1、1070.2处吸收，并在退火时自发产生。基于同位素取代和密度泛函理论计算，将这些吸收分配给具有两个末端O原子和两个桥接O原子的C 2v对称性的SiCO 4分子的振动基本原理。
• Vibrational spectra of molecular ions isolated in solid neon. 6. Carbon oxide ion (CO4-)
  作者：Marilyn E. Jacox、Warren E. Thompson

  DOI：10.1021/j100160a028

  日期：1991.4

  When a Ne:CO2:O2 = 200:1:1 mixture is codeposited at approximately 5 K with a beam of neon atoms that have been excited in a microwave discharge, several prominent infrared absorptions appear in the resulting deposit. In addition to the absorptions of unreacted CO2, absorptions previously assigned to O4+ and O4- are present, and new absorptions appear at 697, 1256, 1865, and 1895 cm-1. Detailed isotopic substitution experiments demonstrate that these new absorptions are contributed by a product of formula CO4 in which the CO2 moiety is joined to O2 in such a way that the two O atoms of each of these groups are nonequivalent. Arguments are presented indicating that this product is the CO4- anion. The infrared frequencies of the isotopically substituted species have been used for a least-squares force constant adjustment calculation, assuming a planar O2C..O2-(C(s)) structure in which most of the negative charge remains on the O2 moiety. The photodestruction threshold of CO4- lies near 260 nm. Evidence has been obtained for the formation of CO3- or of CO3 in an excited state with 3-fold symmetry, for which randomization of the oxygen isotopic substitution occurs.
• Electron spin resonance rare gas matrix studies of ¹²CO₂⁻, ¹³CO₂⁻, and C¹⁷O⁻₂: Comparison with <i>ab initio</i> calculations
  作者：Lon B. Knight、Devon Hill、Kenneth Berry、Robert Babb、David Feller

  DOI：10.1063/1.472456

  日期：1996.10.8

  The 12C16O2−, 13C16O2−, 12C17O2−, and 12C16,17O2− radical anions have been generated by four independent methods and isolated in neon and argon matrices for detailed ESR (electron spin resonance) investigations. Included with these experimental measurements for the various magnetic parameters of CO−2 are high level ab initio calculations (MR SD-CI and others) of the 13C and 17O hyperfine A tensors. Some of the calculations included the effects of a 42-atom neon cage on the electronic structure of CO−2. Previous ESR studies of CO−2 have been conducted in more perturbing environments, such as ionic crystals, where the close proximity of the counter cation can alter the anion’s properties. A comparison of the earlier measurements in more interactive materials with these theoretical and rare gas matrix results reveals a significantly different distribution of the spin density. The neon magnetic parameters (MHz) for CO−2 are gx=2.0018, gy=1.9964, gz=2.0010; for 13C, Ax=320.4, Ay=296.1, Az=394.5; for 17O, Ax=−81.6, Ay=−74.9 and Az=−151.8. The argon results are similar to these neon values; isotropic spectra in argon were also observed at elevated temperatures that yielded giso and Aiso parameters consistent with the low temperature (4 K) anisotropic spectra.