carbon dioxide-13C-18O1 | 20201-82-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: carbon dioxide-13C-18O1
• 英文别名: carbon dioxide-¹³C-¹⁸O₁
• CAS: 20201-82-5
• 化学式: CO₂
• 分子量: 46.9994
• InChiKey: CURLTUGMZLYLDI-RGIGPVFXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.58
• 重原子数：
  3.0
• 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：
  34.14
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  氦气 、 carbon dioxide-13C-18O1 以 gas 为溶剂， 生成
  参考文献：
  名称：

  Fourier transform microwave spectra of the very weakly bound He–CO 2 dimer

  摘要：

  Spectra of pure rotational transitions of the very weakly bound He-CO2 van der Waals complex were investigated using a pulsed molecular beam Fourier Transform microwave spectrometer. The complex exhibits very large amplitude internal vibrational motions and the rotational transitions were, as a consequence, difficult to locate and to assign. Eight isotopomers, namely He-CO2, He-(CO2)-C-13, He-(OCO)-O-18, He-(OCO)-C-13-O-18, He-(OCO)-O-18-O-18, He-(OCO)-O-18-C-13-O-18, He-(OCO)-O-17, and He-(OCO)-C-13-O-17, Were studied in order to establish the assignments. The hyperfine structures due to the quadrupolar O-17 nucleus were resolved and analyzed in the two O-17 containing isotopomers. The observed nuclear quadrupole hyperfine structures not only provide further confirmation for the assignment but also give new information about the angular anisotropy of the He-CO2 interaction potential. (C) 2001 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-2860(01)00853-5
• 作为产物：
  描述：

  一氧化碳 在 氧气 作用下， 以 further solvent(s) 为溶剂， 生成 carbon dioxide-13C-18O1 、 二氧化碳-13C
  参考文献：
  名称：

  液态氩中一氧化碳的高振动状态：泛音强度增强和与氧气的反应

  摘要：

  DOI：

  10.1021/j100354a014

文献信息

• Anion-Receptor Mediated Oxidation of Carbon Monoxide to Carbonate by Peroxide Dianion
  作者：Matthew Nava、Nazario Lopez、Peter Müller、Gang Wu、Daniel G. Nocera、Christopher C. Cummins

  DOI：10.1021/jacs.5b08495

  日期：2015.11.25

  The reactivity of peroxide dianion O2(2-) has been scarcely explored in organic media due to the lack of soluble sources of this reduced oxygen species. We now report the finding that the encapsulated peroxide cryptate, [O2⊂mBDCA-5t-H6](2-) (1), reacts with carbon monoxide in organic solvents at 40 °C to cleanly form an encapsulated carbonate. Characterization of the resulting hexacarboxamide carbonate

  由于缺乏这种还原氧的可溶性来源，在有机介质中几乎没有探索过氧化物二价阴离子 O2(2-) 的反应性。我们现在报告发现封装的过氧化物穴状化合物 [O2⊂mBDCA-5t-H6](2-) (1) 在 40 °C 下与有机溶剂中的一氧化碳反应，干净地形成封装的碳酸盐。通过单晶 X 射线衍射对所得六甲酰胺碳酸盐穴状化合物的表征表明，碳酸二价阴离子与六甲酰胺穴状配体 [CO3⊂mBDCA-5t-H6](2-) (2) 形成九个互补氢键，该结论得到支持通过光谱数据。标记研究和 (17)O 固态 NMR 数据证实，封装碳酸盐中三分之二的氧原子来自过氧化物二价阴离子，而碳来自 CO。通过三种独立合成方法获得了碳酸盐穴状化合物形成的进一步证据：(i) 用 K2CO3 处理游离穴状化合物；(ii) 具有 PPN[HCO3] 的单去质子化密码体；(iii) 具有 TBA[OH] 和大气 CO2 的游离穴状配体。这项工作证明了由氢键阴离子受体介导的
• Mechanistic Insights into Catalytic Ethanol Steam Reforming Using Isotope-Labeled Reactants
  作者：Stephen Crowley、Marco J. Castaldi

  DOI：10.1002/anie.201604388

  日期：2016.8.26

  ethanol steam reforming (ESR) reaction mechanism over a supported Rh/Pt catalyst has been investigated using isotope‐labeled EtOH and H2O. Through strategic isotope labeling, all nonhydrogen atoms were distinct from one another, and allowed an unprecedented level of understanding of the dominant reaction pathways. All combinations of isotope‐ and non‐isotope‐labeled atoms were detected in the products

  已使用同位素标记的EtOH和H 2 O研究了负载型Rh / Pt催化剂上的低温乙醇蒸汽重整（ESR）反应机理。通过战略性同位素标记，所有非氢原子都彼此不同，这是前所未有的对主要反应途径的了解水平。在产物中检测到同位素和非同位素标记原子的所有组合，因此H 2，CO，CO 2，CH 4，C 2 H 4和C 2 H 6涉及多种途径产品形成。催化剂表面C物种的重组和乙醇中C C键的保留均与C 2产物的形成有关。直到在t = 1.25 h转化率降至100％以下才检测到乙烯。同样，定量地观察到的乙烯中有57％是直接通过乙醇脱水形成的。最后，有明确的证据表明，SiO 2 -ZrO 2载体中的氧占反应过程中形成的CO的10％。
• Dissociation and oxidation of carbon monoxide over Rh/Al2O3 catalysts
  作者：B CHO

  DOI：10.1016/0021-9517(89)90231-5

  日期：1989.5

  The activity of Rh/Al2O3 catalysts for CO oxidation was investigated by transient isotopic pulse experiments using a packed-bed reactor. This transient experimental scheme revealed significant CO dissociation activity during CO oxidation over Rh/Al2O3 catalysts. Results indicate that the oxidation of CO proceeds via dissociative oxidation by its own oxygen as well as via direct oxidation by gas-phase

  通过使用填充床反应器的瞬时同位素脉冲实验研究了Rh / Al 2 O 3催化剂对CO氧化的活性。该瞬时实验方案揭示了在Rh / Al 2 O 3催化剂上的CO氧化过程中显着的CO解离活性。结果表明，CO的氧化过程是通过自身氧的解离氧化以及气相氧在分散良好的Rh / Al 2 O 3上的直接氧化而进行的。催化剂。一氧化碳的解离速率与一氧化碳的氧化速率处于同一数量级。在300°C的稳态条件下，CO的解离速率约为直接氧化速率的一半。根据这两个不同表面上的分子键合和吸附特性，解释了单晶Rh表面和分散良好的负载Rh颗粒之间的CO解离活性差异。鉴于反应起燃行为，进一步讨论了Rh / Al 2 O 3催化剂在CO整体分解活性中CO解离动力学的重要性。
• The Mechanism of Metal-Containing Formate Dehydrogenases Revisited: The Formation of Bicarbonate as Product Intermediate Provides Evidence for an Oxygen Atom Transfer Mechanism
  作者：Hemant Kumar、Maryam Khosraneh、Siva S. M. Bandaru、Carola Schulzke、Silke Leimkühler

  DOI：10.3390/molecules28041537

  日期：——

  reversible oxidation of formate to carbon dioxide at their molybdenum or tungsten active sites. While in the reaction of formate oxidation, the product is CO2, which exits the active site via a hydrophobic channel; bicarbonate is formed as the first intermediate during the reaction at the active site. Other than what has been previously reported, bicarbonate is formed after an oxygen atom transfer reaction

  含钼/钨的甲酸脱氢酶 (FDH) 在其钼或钨活性位点催化甲酸可逆氧化为二氧化碳。而在甲酸盐氧化反应中，产物为CO2，通过疏水通道离开活性位点；碳酸氢盐在活性位点的反应过程中作为第一个中间体形成。除了之前报道的以外，碳酸氢盐是在氧原子转移反应后形成的，将氧从水中转移到甲酸盐，随后进行质子耦合电子转移或氢化物转移反应，涉及硫化物配体作为受体。
• Tuning the oxidation of carbon monoxide using nanoassembled model catalysts
  作者：U. Heiz、A. Sanchez、S. Abbet、W.-D. Schneider

  DOI：10.1016/s0301-0104(00)00268-8

  日期：2000.12

  While the oxidation of CO has long been considered to be structure insensitive, nano-assembled model catalysts consisting of size-selected metal clusters (Au-n, Pt-n, Pd-n, and Rh-n, n = 1-20), supported on thin MgO(1 0 0) films, reveal distinct size-effects. When adding a single Pt atom to Pt-14,Pt- platinum clusters increase their reactivity by a factor of three. Rh-20 shows the highest reactivity of all the investigated clusters, oxidizing about 13 CO molecules per cluster at 350 K. While F-centers on MgO films transform Aug from an inert to an active catalyst, the reactivity of Pds is not suppressed when deposited on defect-poor films. These different catalytic properties are rationalized within simple frontier orbital models, whereas for AUg the reaction mechanism for the low temperature oxidation of CO is elucidated within first-principle calculations. (C) 2000 Elsevier Science B.V. All rights reserved.