BaOD | 101021-49-2

• 英文名称: BaOD
• CAS: 101021-49-2
• 化学式: BaHO
• 分子量: 155.329
• InChiKey: MVYYDFCVPLFOKV-DYCDLGHISA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.94
• 重原子数：
  2.0
• 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：
  20.23
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  barium 在 D₂O 作用下， 以 gaseous matrix 为溶剂， 生成 BaOD
  参考文献：
  名称：

  Vibrational analysis of the - and ′- transitions of BaOH and BaOD

  摘要：

  DOI：

  10.1016/0022-2852(90)90220-k

文献信息

• The millimeter and sub-millimeter spectrum of the BaOH radical
  作者：M.A. Anderson、M.D. Allen、W.L. Barcaly、L.M. Ziurys

  DOI：10.1016/0009-2614(93)87144-r

  日期：1993.4

  The pure rotational spectrum of the X2Σ+ ground electronic states of the BaOH and BaOD radicals has been observed using millimeter/sub-millimeter direct absorption spectroscopy. The lesser abundant isotopically substituted species, 136BaOH and 137BaOH, have been detected as well. The radicals were created by reacting barium metal vapor, produced in a Broida-type oven, with either H2O2 or D2O2. The

  在X的纯转动光谱2 Σ +接地BaOH和BaOD自由基的电子态一直使用毫米/亚毫米直接吸收光谱法观察到。还检测到了较少的同位素取代物种136 BaOH和137 BaOH。自由基是通过使在Broida型烤箱中产生的钡金属蒸气与H 2 O 2或D 2 O 2反应而产生的。旋转和旋旋转常数确定用于从非线性最小二乘法的分子拟合数据，使用2 Σ哈密顿。还推导了137的超精细常数BaOH，一种可以解析超精细结构的物种。这些测量结果证实了BaOh的线性结构。
• Chemiluminescent channels in reactions of Ba(¹<i>P</i>₁) with water, alcohols, and ethers
  作者：P. de Pujo、O. Sublemontier、J.‐P. Visticot、J. Berlande、J. Cuvellier、C. Alcaraz、T. Gustavsson、J.‐M. Mestdagh、P. Meynadier

  DOI：10.1063/1.465216

  日期：1993.8.15

  The present paper investigates chemiluminescence in reactions of excited barium atoms (6s6p 1P1) with water and a series of alcohols and ethers. The electronically excited product molecule from the reaction with H2O (and D2O) is BaOH (and BaOD) in the A 2Π, A′ 2Δ, and B 2Σ levels. The product molecule is always Ba–ORx in reactions with alcohols ROH, whatever the size of the alcohol (methanol to butanol), and whatever its class (primary to tertiary). By comparison, no chemiluminescence was observed when the reactant was dimethyl and diallyl ether although allowed energetically. The nature of the product molecules in reaction with alcohols, and the absence of reaction with ethers that were found here are remarkably close to what was found by Davis et al. (submitted to J. Chem. Phys.) for the formation of ground state products in reactions of Ba(6s5d 1D2) with water, methanol, and dimethyl ether. The present work thus allows us to extend the model of Davis et al. for the reactivity of Ba(6s5d 1D2) as a powerful and general description of the reactivity of electronically excited barium atoms—the close approach of excited barium to water or alkyl alcohol molecules induces migration of the H atom that is bonded to oxygen. The reaction and the nature of the reaction product is determined by the departure of this H atom. The present paper also provides as side results determination of the Ba–OCH3 binding energy 3.8±0.1 eV, and spectroscopic information on several barium monoalkoxides.