deuterated hydronium ion | 12517-69-0

• 分子结构分类: 有机化合物 - 碳氢化合物衍生物
• 英文名称: deuterated hydronium ion
• 英文别名: dideuteriooxidanium
• CAS: 12517-69-0
• 化学式: H₃O
• 分子量: 21.0073
• InChiKey: XLYOFNOQVPJJNP-ZSJDYOACSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  -0.92
• 重原子数：
  1.0
• 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：
  33.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  borane;2-methylquinoline 、 sodium;2-methoxyethanol;2-methoxyethoxyalumanylium 、 deuterated hydronium ion 以70%的产率得到
  参考文献：
  名称：

  BLACKBURN, B. K.;FRYSINGER, J. F.;MINTER, D. E., TETRAHEDRON LETT., 1984, 25, N 43, 4913-4916

  摘要：

  DOI：
• 作为产物：
  描述：

  重水 、 以 gaseous matrix 为溶剂， 生成 deuterated hydronium ion
  参考文献：
  名称：

  双氧羰基离子甲烷反应中CH3O2 +产物的化学和结构

  摘要：

  DOI：

  10.1021/j100403a043

文献信息

• Equilibrium isotope effects on the hydration of gas-phase ions. The effect of hydrogen bond formation on deuterium isotopic fractionation factors for H3O+, H5O2+, F(H2O)-, and Cl(H2O)-
  作者：J. W. Larson、T. B. McMahon

  DOI：10.1021/ja00212a015

  日期：1988.2

  Etude des reactions d'echange isotopique pour le transfert des ions du titre. Dans chaque cas les ions sont coordines plutot a H 2 O qu'a D 2 O. Role important du mode d'inversion de H 3 O + sur l'effet isotopique

  Etude des reactors d'echange isotopique pour le transfert des ions du titre。Dans chaque cas les ions sont coordines plutot a H 2 O qu'a D 2 O. 重要角色 du mode d'inversion de H 3 O + sur l'effet isotopique
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: S: SVol.4a/b, 1.3.8.4, page 200 - 203
  作者：

  DOI：——

  日期：——
• Studies of the binary reactions of H₃O⁺⋅(H₂O)_0,1,2 ions and their deuterated analogues with D₂O, H₂O, and NH₃
  作者：D. Smith、N. G. Adams、M. J. Henchman

  DOI：10.1063/1.439781

  日期：1980.5

  The rate coefficients and product ion distributions for the binary reactions of H3O+⋅(H2O)0,1,2 and D3O+⋅(D2O)0,1,2 ions with D2O and H2O, respectively, and with NH3 have been studied at 300 K using a selected ion flow tube (SIFT) apparatus. The ions were created in a flowing afterglow ion source and after mass filtering were injected at low energy into the SIFT. All the reactions proceeded at or near the gas kinetic limit. In the D2O and H2O thermoneutral isotopic exchange reactions, the distribution of H and D amongst the product ions and neutrals was seen to be purely statistical. This implies that these reactions proceed via the formation of an intermediate long-lived association ion in which total randomization of the H and D atoms takes place prior to unimolecular decomposition. No appreciable isotopic exchange occurred in the exothermic NH3 reactions which apparently proceeded via the simpler mechanisms of D+ (or H+) or D3O+ (or H3O+) transfer. The differing mechanisms for the H2O and D2O reactions compared to the NH3 reactions are rationalized in terms of the thermicities of the reactions and the lifetimes of the respective intermediate ions.
• Proton Affinity of Water
  作者：Shuang‐Ling Chong、Ransom A. Myers、J. L. Franklin

  DOI：10.1063/1.1677551

  日期：1972.3

  By employing elevated pressures in the ion source of a quadrupole mass filter, it is shown that D3S+ does not transfer a deuteron to D2O and that D3O+ transfers a deuteron to D2S. Studies were carried out in most instances under conditions where the reactant ion undergoes 30–60 collisions before reacting. Thus, most excess energy should have been removed. The transfer of deuteron from D3O+ to D2S appears to go to equilibrium with an equilibrium constant of 14.4 which corresponds to a heat of reaction of 1.8 kcal/mole. From this we deduce the proton affinity of water to be 168 kcal/mole.