deuterioformylium | 15233-68-8

• 分子结构分类: 有机化合物 - 有机氧化合物 - 有机氧化物
• 英文名称: deuterioformylium
• 英文别名: formyl cation-d；Deuteriomethanone
• CAS: 15233-68-8
• 化学式: CHO
• 分子量: 30.0104
• InChiKey: XPRMKTHGXOVKEH-MICDWDOJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  2
• 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：
  1
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  formic acid(1+) 在 氢气 作用下， 以 neat (no solvent) 为溶剂， 生成 deuterioformylium 、 大鼠1,25-二羟基维生素D(1,25(OH)2D)试剂盒
  参考文献：
  名称：

  Dissociation of Formic Acid and Deuteroformic Acids by Ion‐Molecule Collision

  摘要：

  The dissociation of 5.1 kev HCOOH+, DCOOH+, and HCOOD+ ions by ion-molecule collision with H2, D2, He, N2, A, and Kr has been investigated in a mass spectrometer. Approximate values for the cross sections for the resultant fragment ions have been calculated. Positive ion fragments CHO+ and CHO2+. are produced by loss of hydrogen from both of the possible positions. However, rupture of the C–H bond is a factor of two more probable than cleavage of the O–H bond in the formation of CHO2+. The CHO+ ion fragment is formed mainly by removal of the hydroxyl group.

  DOI：

  10.1063/1.1744493

文献信息

• Deuterated methyl cation reactions with atomic oxygen
  作者：A.A. Viggiano、R.A. Morris、J.F. Paulson、E.E. Ferguson

  DOI：10.1016/0009-2614(88)87275-0

  日期：1988.7

  The rate constants for the reactions between CDitnH-itn+ and O have been measured and found to be fast, independent of isotope.The branching ratio for these reactions has been found to be statistical. Since decay of metastable triplet CD2HO+ shows a large isotope effect, it was thought that the present reactions might also do so. The fact that the present experiments do not show this large isotope

  测量了CD itn H - itn +和O之间反应的速率常数，发现该速度常数快，与同位素无关，已发现这些反应的支化比是统计的。由于亚稳态三重态CD 2 HO +的衰变显示出较大的同位素效应，因此认为目前的反应也可以这样做。本实验未显示出如此大的同位素效应这一事实归因于反应CH 3 + + O←HCO + + H 2的放热性大，这打开了一些不涉及亚稳态三重态CD 2 HO +的替代途径。 作为中间体。
• Dynamic isotope effect on the product energy partitioning in CH2OH+→CHO++H2
  作者：Young Min Rhee、Myung Soo Kim

  DOI：10.1063/1.477155

  日期：1998.10

  The deuterium isotope effect on the product energy partitioning in the title reaction was investigated both experimentally and theoretically. The measured kinetic energy release (KER) showed a significant dependence on the position of deuteration. A reliable potential energy surface of the reaction was constructed from ab initio results using the recently developed interpolation algorithm. The classical trajectory calculation on this surface well reproduced the experimental finding. Close inspection of the potential energy surface revealed that the isotope effect on KER and the product rotations arose from the alteration of the symmetry of the reaction path near the transition state induced by the mass change upon isotopic substitution. The product vibrations were found to be affected by the change in the coupling constants which also arose from the mass-dependent change in the reaction path. Possibility of the quantum mechanical tunneling was also considered. Tunneling-corrected classical trajectory results were in excellent agreement with the experimental ones, indicating that the reaction proceeds via barrier penetration below the threshold.
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: C: MVol.C4, 5.2.1.9, page 61 - 61
  作者：

  DOI：——

  日期：——
• Reactions of Gaseous Molecule Ions with Gaseous Molecules. V. Theory
  作者：George Gioumousis、D. P. Stevenson

  DOI：10.1063/1.1744477

  日期：1958.8

  Ion-molecule reactions of the sort observed as secondary reactions in mass spectrometers have been treated by the methods of the modern kinetic theory; that is, the rate of reaction is expressed in terms of the velocity distribution functions of the reactants and the cross section for the reaction. The cross section, which is calculated by means of the properties of the classical collision orbits, is found to have an inverse square root dependence on energy. The ion distribution function, which is far from Maxwellian, is found by means of an explicit solution of the Boltzmann equation. A simple relation is given which relates the mass spectrometric data to the specific rate of the same reaction under thermal conditions. For the simpler molecules, this rate may be calculated completely a priori, with excellent agreement with experiment.
• Ion—Molecule Reactions in Mixtures with D₂ or CD₄
  作者：A. G. Harrison、J. J. Myher

  DOI：10.1063/1.1841209

  日期：1967.4.15