Deuteriocarbonate | 92404-11-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机碳酸及其衍生物
• 英文名称: Deuteriocarbonate
• 英文别名: dideuterio carbonate
• CAS: 92404-11-0
• 化学式: CH₂O₃
• 分子量: 64.0092
• InChiKey: BVKZGUZCCUSVTD-ZSJDYOACSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  4
• 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：
  57.5
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  potassium deuterium carbonate 、 氘代盐酸 以 氘代甲醇-d 为溶剂， 生成 Deuteriocarbonate
  参考文献：
  名称：

  Carbonic acid: synthesis by protonation of bicarbonate and FTIR spectroscopic characterization via a new cryogenic technique

  摘要：

  Layers of glassy solutions of HCO3- (DCO3-) and of excess HCl (DCl) dissolved in CH3OH (CH3OD) were deposited one by one onto each other at 78 K in the form of droplets, and their reaction has been studied in vacuo by FTIR spectroscopy from 78 to 300 K. At almost-equal-to 120 K, i.e. almost-equal-to 20 K above the solvents' glass transition temperature of 103 K, a decrease in the solvents' viscosity led to the beginning of the coalescence of the droplets. At almost-equal-to 140 to almost-equal-to 160 K, a further decrease in the solvents' viscosity enabled the reaction of HCO3- (DCO3-) with H+ (D+) as seen most clearly by the disappearance of the bicarbonate band at almost-equal-to 1630 cm-1. Simultaneously formation of a band centered at almost-equal-to 1730 cm-1 (almost-equal-to 1725 cm-1) is observed which is in the frequency region expected for a C=O stretching vibration of H2CO3 (D2CO3). Separation of the reaction product from the solvent was achieved by heating in vacuo up to almost-equal-to 175 K and pumping off first methanol and excess HCl and then residual water. On further heating to almost-equal-to 190 K, the reaction product also started to vaporize. We conclude that we have isolated carbonic acid via a novel cryogenic technique and give a preliminary assignment. It is important to note that the reaction can be reversed in an additional step by depositing a layer of KOH in glassy CH3OH onto the isolated carbonic acid. The new cryogenic technique is particularly suitable for studies of short-lived intermediates in the reaction of nonvolatile reactants such as biomolecules. It is possibly best applied to studies of consecutive reactions where a metastable intermediate is formed in the first step in a preliminary equilibrium and the second step is rate determining.

  DOI：

  10.1021/ja00071a061