1,3-propylene glycol-d₂ | 58161-12-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1,3-propylene glycol-d₂
• 英文别名: 1,3-Dideuteriooxypropane；1,3-dideuteriooxypropane
• CAS: 58161-12-9
• 化学式: C₃H₈O₂
• 分子量: 78.0794
• InChiKey: YPFDHNVEDLHUCE-KFRNQKGQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1
• 重原子数：
  5
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  40.5
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1,3-propylene glycol-d₂ 在 titanium(IV) oxide 作用下， 生成 氘
  参考文献：
  名称：

  Molecular Hydrogen Formation from Proximal Glycol Pairs on TiO₂(110)

  摘要：

  Understanding hydrogen formation on TiO2 surfaces is of great importance, as it could provide fundamental insight into water splitting for hydrogen production using solar energy. In this work, hydrogen formation from glycols having different numbers of methyl end-groups has been studied using temperature-programmed desorption on reduced, hydroxylated, and oxidized rutile TiO2(110) surfaces. The results from OD-labeled glycols demonstrate that gas-phase molecular hydrogen originates exclusively from glycol hydroxyl groups. The yield is controlled by a combination of glycol coverage, steric hindrance, TiO2(110) order, and the amount of subsurface charge. Combined, these results show that proximal pairs of hydroxyl-aligned glycol molecules and subsurface charge are required to maximize the yield of this redox reaction. These findings highlight the importance of geometric and electronic effects in hydrogen formation from adsorbates on TiO2(110).

  DOI：

  10.1021/ja500992b
• 作为产物：
  描述：

  三甲氧基酯 在 重水 作用下， 生成 1,3-propylene glycol-d₂
  参考文献：
  名称：

  Bobylev, V. A.; Veselkov, N. Yu.; Dalin, A. R., Journal of general chemistry of the USSR, 1991, vol. 61, # 8.2, p. 1700 - 1713

  摘要：

  DOI：

文献信息

• Bobylev, V. A.; Veselkov, N. Yu.; Dalin, A. R., Journal of general chemistry of the USSR, 1991, vol. 61, # 8.2, p. 1700 - 1713
  作者：Bobylev, V. A.、Veselkov, N. Yu.、Dalin, A. R.、Sharikov, F. Yu.

  DOI：——

  日期：——
• Molecular Hydrogen Formation from Proximal Glycol Pairs on TiO₂(110)
  作者：Long Chen、Zhenjun Li、R. Scott Smith、Bruce D. Kay、Zdenek Dohnálek

  DOI：10.1021/ja500992b

  日期：2014.4.16

  Understanding hydrogen formation on TiO2 surfaces is of great importance, as it could provide fundamental insight into water splitting for hydrogen production using solar energy. In this work, hydrogen formation from glycols having different numbers of methyl end-groups has been studied using temperature-programmed desorption on reduced, hydroxylated, and oxidized rutile TiO2(110) surfaces. The results from OD-labeled glycols demonstrate that gas-phase molecular hydrogen originates exclusively from glycol hydroxyl groups. The yield is controlled by a combination of glycol coverage, steric hindrance, TiO2(110) order, and the amount of subsurface charge. Combined, these results show that proximal pairs of hydroxyl-aligned glycol molecules and subsurface charge are required to maximize the yield of this redox reaction. These findings highlight the importance of geometric and electronic effects in hydrogen formation from adsorbates on TiO2(110).