dideuteriomethane | 58576-33-3

• 分子结构分类: 有机化合物 - 碳氢化合物 - 饱和烃
• 英文名称: dideuteriomethane
• CAS: 58576-33-3
• 化学式: CH₃
• 分子量: 17.0189
• InChiKey: JUHDUIDUEUEQND-DICFDUPASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  1
• 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：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  水 、 dideuteriomethane 、 deuteriomethane 以 gas 为溶剂， 生成 氢气 、 氢化氘 、 氘 、 甲酰基阳离子 、 deuterioformylium
  参考文献：
  名称：

  与原子氧的氘代甲基阳离子反应

  摘要：

  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。

  DOI：

  10.1016/0009-2614(88)87275-0
• 作为产物：
  描述：

  [3H]甲基鎓 在 氘 作用下， 生成 deuteriomethane 、 dideuteriomethane
  参考文献：
  名称：

  Isotope exchange and collisional association in the reactions of CH3+ and its deuterated analogs with H2, HD, and D2

  摘要：

  The rate coefficients and product ion distributions have been determined at 80, 205, and 295 K for the reactions of CH3+, CH2D+, CHD2+, and CD3+ with H2, HD, and D2 using a SIFT apparatus. Two types of reactions were observed, those involving isotope (H/D) exchange and those in which ion–molecule collisionally stabilized association occurs. Both exoergic and endoergic isotope exchange occurred and often more than one product was observed. Example reactions are (1) CH3++HD⇄CH2D++H2, (2) CD3++H2→CHD2++HD, CH2D++D2,CH2D3+. The exchange reactions are exoergic when H atoms in the reactant ion are exchanged for D atoms from the reactant neutral. As expected, the reverse (endoergic) rate coefficients kr decrease with decreasing temperature, whereas the forward (exoergic) rate coefficients kf increase with decreasing temperature. From the kf and kr for some of these reactions van’t Hoff plots have been constructed and thus ΔH° and ΔS° have been obtained. Using the experimentally determined values for ΔH°, the difference in the strengths of the C–H and C–D bonds in CH3+ like ions has been determined to be 1.56 kcal mol−1. Only collisional association can be observed in the CH3++H2 and CD3+ +D2 reactions. In several reactions, however, association is observed to compete with endoergic isotope exchange and at 80 K it is the dominant channel in reactions such as (2). At 80 K the ternary association rate coefficient k3 is smallest for the CH3++H2 reaction and largest for the CD3++H2 reaction (rather than the CD3++D2 reaction). This is tentatively explained not only in terms of the increased densities of states in the deuterated intermediate complexes which increase their lifetimes against unimolecular decomposition (and hence increase k3), but also to ’’isotopic refrigeration’’ which results from the rearrangement of H and D atoms in the CH5+ like complexes.

  DOI：

  10.1063/1.444002

文献信息

• Dynamics of the Hydride Ion Transfer Reaction between CD3+ and CH4: A Crossed Beam Scattering Study
  作者：Jan Zabka、Michal Farnik、Zdenek Dolejsek、Jiri Polach、Zdenek Herman

  DOI：10.1021/j100042a039

  日期：1995.10

  The hydride ion transfer reaction leading to CH3+ in collisions of CD3+ and CH4 was investigated in beam scattering experiments in the collision energy range 1-3 eV (center-of-mass). The reaction proceeds through the formation of an intermediate complex; the angular scattering data are consistent with a structure of the critical configuration of the intermediate being (D3C-H-CH3)(+) with R(C-H-C) approximate to 2.5 Angstrom. The formation of CD2H+, which is viewed as a backward decomposition of the complex to the reactants accompanied by a partial H-D scrambling, involves an analogous critical configuration at T = 3 eV.
• 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。
• Isotope exchange and collisional association in the reactions of CH3+ and its deuterated analogs with H2, HD, and D2
  作者：David Smith、Nigel G. Adams、Erich Alge

  DOI：10.1063/1.444002

  日期：1982.8

  The rate coefficients and product ion distributions have been determined at 80, 205, and 295 K for the reactions of CH3+, CH2D+, CHD2+, and CD3+ with H2, HD, and D2 using a SIFT apparatus. Two types of reactions were observed, those involving isotope (H/D) exchange and those in which ion–molecule collisionally stabilized association occurs. Both exoergic and endoergic isotope exchange occurred and often more than one product was observed. Example reactions are (1) CH3++HD⇄CH2D++H2, (2) CD3++H2→CHD2++HD, CH2D++D2,CH2D3+. The exchange reactions are exoergic when H atoms in the reactant ion are exchanged for D atoms from the reactant neutral. As expected, the reverse (endoergic) rate coefficients kr decrease with decreasing temperature, whereas the forward (exoergic) rate coefficients kf increase with decreasing temperature. From the kf and kr for some of these reactions van’t Hoff plots have been constructed and thus ΔH° and ΔS° have been obtained. Using the experimentally determined values for ΔH°, the difference in the strengths of the C–H and C–D bonds in CH3+ like ions has been determined to be 1.56 kcal mol−1. Only collisional association can be observed in the CH3++H2 and CD3+ +D2 reactions. In several reactions, however, association is observed to compete with endoergic isotope exchange and at 80 K it is the dominant channel in reactions such as (2). At 80 K the ternary association rate coefficient k3 is smallest for the CH3++H2 reaction and largest for the CD3++H2 reaction (rather than the CD3++D2 reaction). This is tentatively explained not only in terms of the increased densities of states in the deuterated intermediate complexes which increase their lifetimes against unimolecular decomposition (and hence increase k3), but also to ’’isotopic refrigeration’’ which results from the rearrangement of H and D atoms in the CH5+ like complexes.