potassium deuterium carbonate | 53093-77-9

• 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: potassium deuterium carbonate
• 英文别名: Carbonic acid-d1 monopotassium salt；potassium;deuterio carbonate
• CAS: 53093-77-9
• 化学式: CHO₃*K
• 分子量: 101.108
• InChiKey: TYJJADVDDVDEDZ-DYCDLGHISA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -4.11
• 重原子数：
  5
• 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：
  60.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  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
• 作为产物：
  描述：

  potassium hydrogencarbonate 在 二氧化碳 、 重水 作用下， 以 重水 为溶剂， 生成 potassium deuterium carbonate
  参考文献：
  名称：

  辐照的KHCO 3晶体的EPR光谱

  摘要：

  再次检查了被γ射线辐照的KHCO 3和KDCO 3晶体的EPR光谱，以期确定其中的HOCO种类。事实证明这是不成功的，但根据改进的数据，重新解释了早期工作人员有关被困的CO - 2和CO - 2自由基的结果和结论中的一些异常情况。

  DOI：

  10.1016/0009-2614(83)80804-5
• 作为试剂：
  描述：

  3-丁烯-2-醇 在 potassium deuterium carbonate 、 C₁₂H₂₀N₂PRu⁽¹⁺⁾*C₁₄₄H₈₄Ga₄N₁₂O₃₆^(12-) 作用下， 以 water-d2 为溶剂， 反应 2.0h， 生成 丁酮
  参考文献：
  名称：

  受保护的钌 (II) 配合物在水溶液中的高转化率超分子催化

  摘要：

  报道了一种能够进行高周转催化的超分子催化剂的设计。将钌 (II) 催化剂掺入水溶性超分子组装体中，赋予催化烯丙醇异构化的能力。催化剂通过在宿主内部的螯合而免于分解，但保留其催化活性，其范围由宿主内的限制控制。这种主客体复合物是一种独特的活性超分子催化剂，能够超过 1000 次转换。

  DOI：

  10.1021/ja205257x

文献信息

• Metastable intermediates from glassy solutions. Part 3.—FTIR spectra of α-carbonic acid and its²H and¹³C isotopic forms, isolated from methanolic solution
  作者：Wolfgang Hage、Andreas Hallbrucker、Erwin Mayer

  DOI：10.1039/ft9969203183

  日期：——

  Layers of glassy solutions of KH12CO3(KD12CO3, K213CO3) and of excess HCl (DCl) dissolved in CH3OH (CH3OD) and in 70 wt.% glycerol–water have been deposited sequentially at 78 K in the form of droplets, and their reaction in the temperature range 78–300 K studied by FTIR spectroscopy (from 4000 to 400 cm–1). At ca. 20 K above the glass-transition temperature (Tg) of the solvent, a decrease in viscosity initiated coalescence of the droplets. At ca. 40 K above Tg, protonation of the hydrogen carbonate (carbonate) and formation of H2CO3 occurred in the liquid state. After pumping off the solvent, residual ice and excess HCl, amorphous H212CO3(D212CO3, H213CO3) was isolated, crystallizing at ca. 190–200 K to α-carbonic acid. Assignments for the spectral features of α-H2CO3 and its isotopic forms are given. Base pressure, water content and heating rate lead to varying degrees of disorder in the crystalline phase. The cryogenic method for formation of metastable short-lived intermediates from reaction of non-volatile reactants is discussed. The intermediates can be studied in solution or as amorphous or crystalline solids.

  KH12CO3(KD12CO3, K213CO3) 和溶解在 CH3OH (CH3OD) 和 70 wt.% 甘油-水中的过量 HCl (DCl) 的玻璃状溶液层在 78 K 下以液滴形式依次沉积，并且它们的反应通过 FTIR 光谱研究的温度范围为 78–300 K（从 4000 到 400 cm–1）。大约在高于溶剂的玻璃化转变温度 (Tg) 20 K，粘度降低引发液滴聚结。大约在在 Tg 以上 40 K 时，碳酸氢盐（碳酸盐）的质子化和 H2CO3 的形成在液态下发生。抽出溶剂、残余冰和过量HCl后，分离出无定形H212CO3(D212CO3,H213CO3)，在约100℃结晶。 190–200 K 生成α-碳酸。给出了α-H2CO3 及其同位素形式的光谱特征的分配。基础压力、含水量和加热速率导致晶相不同程度的无序。讨论了通过非挥发性反应物反应形成亚稳态短寿命中间体的低温方法。中间体可以在溶液中或作为无定形或结晶固体进行研究。
• Inelastic Neutron Scattering Study of KDCO_<b>3</b>
  作者：Atsushi Kuwasawa、Shoji Kashida、Susumu Ikeda、Yasusada Yamada

  DOI：10.1143/jpsj.66.2907

  日期：1997.9.15

  An incoherent inelastic neutron scattering experiment was performed on single crystals of KDCO3, and the motion of deuterons in the (DCO3)(2) dimer has been studied. Two OD bending modes are detected at 131 meV and 83 meV, the former mode has the polarization vector in the dimer plane (delta-OD mode), and the latter out of this plane (gamma-OD mode). A number of bands between 10 and 300 meV were analyzed using a molecular dynamics calculation and compared with the data of IR and Raman scatterings.
• Neutron structural investigation of the isotope effect of KHCO3
  作者：Mitsuo Machida、Youji Yamaguchi、Masaaki Sugiyama、Yutaka Iwata、Nobumitsu Koyano、Susumu Fukui

  DOI：10.1016/0921-4526(95)00167-8

  日期：1995.8

  The crystal structures of KHCO3 and KDCO3 have been analyzed from the three-dimensional neutron-diffraction data measured in the high-temperature phase. In the space group C2/m (Z = 4), both the structures are refined successfully with a disordered model. The final R-factors are 0.055 for KHCO3, and 0.047 for KDCO3, respectively. Fourier analysis also reveals that the proton of KHCO3 and deuteron of KDCO3 have two-equilibrium positions separated by 0.616(4) and 0.647(3) Angstrom, respectively.