| 110903-50-9

• CAS: 110903-50-9
• 化学式: Al₁₂Cs₉Na₃O₄₈Si₁₂
• 分子量: 2705.39
• InChiKey: RQKQHVYUGOMUDM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -26.6
• 重原子数：
  27.0
• 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：
  189.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  zeolite 4A 、 caesium 以 neat (no solvent) 为溶剂， 生成
  参考文献：
  名称：

  脱水 Na12-A 与铯的反应。完全脱水、完全铯离子交换沸石A的合成及晶体结构

  摘要：

  Cs 12 -A•1/2Cs 和 Cs 8,5 Na 3,5 -A•1/2Cs 水晶 dans le systeme cubique avec le groupe d'espace Pm3m。Affinement de la structure jusqu'a 0,042 和 0,052 各自

  DOI：

  10.1021/ja00260a008

文献信息

• Spectroscopic Investigations and Molecular Dynamics Studies of Cationic Exchanged EMT Zeolites
  作者：Daniel Bougeard、Claude Brémard、Denis Dumont、Marielle Le Maire、Jean Marie Manoli、Claude Potvin

  DOI：10.1021/jp982298+

  日期：1998.12.1

  Significant Raman and infrared spectra of the fully dehydrated and bare hexagonal M20EMT zeolites (M = Li+, Na+, K+, Rb+, Cs+, NH4+, and H+) have been obtained particularly in the low-frequency region, at room and low temperature. The vibrational properties of M20EMT were found to be analogous to those of cubic M(40)FAU with identical aluminum content. However, significant changes in position and intensity of the bands assigned to the framework vibrations were observed according to the nature of the extraframework charge-balancing cation of the exchanged zeolites. Molecular dynamics calculations were used to model the vibrational features,of the MnEMT (n = 0 or 20; M = Na+ or K+) framework and extraframework cations, The main features of both the IR and Raman spectra were reproduced in the mid as well as in the low-frequency ranges. The results of the calculations demonstrate that the cation vibrations significantly participate in the spectral range from 20 to 250 cm(-1) for all cation sites and are in accurate agreement with the infrared and Raman features assigned to the cation motions. The data of the molecular dynamics simulations of the window fluctuations in the MnEMT zeolites show that the aluminum content and extraframework cations affect both the size and the amplitude of the fluctuations of the windows in the zeolite, although the cations are not located in the windows. The calculated spectral densities of the window fluctuations show the most prominent peaks around 100 cm(-1) and are in agreement with the low-frequency Raman features observed around 100 cm(-1).