zirconium fluoride amino-n-pentyl-N,N-bis(methylphosphonate) | 448904-35-6

• 分子结构分类: 有机化合物 - 有机磷化合物 - 有机膦及其衍生物
• 英文名称: zirconium fluoride amino-n-pentyl-N,N-bis(methylphosphonate)
• CAS: 448904-35-6
• 化学式: C₇H₁₆NO₆P₂*F*Zr
• 分子量: 382.377
• InChiKey: PYTQNOBOPUKRAQ-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  -6.19
• 重原子数：
  18.0
• 可旋转键数：
  8.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  130.82
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  zirconium fluoride amino-n-pentyl-N,N-bis(methylphosphonate) 以 neat (no solvent) 为溶剂， 生成 zirconium(IV) pyrophosphate
  参考文献：
  名称：

  Preparation, Characterization, and Structure of Zirconium Fluoride Alkylamino-N,N-bis Methylphosphonates:  A New Design for Layered Zirconium Diphosphonates with a Poorly Hindered Interlayer Region

  摘要：

  This paper reports the preparation and characterization of the homologous series of layered zirconium fluoride n-alkylamino-N,N-bis methylphosphonates, of general formula ZrF(O3PCH2)(2)NHCnH2n+1 (n = 1, 2, 3, 4, 5, 6, 8, 9, 10), in which the two phosphonic groups of each diphosphonate building block participate in the assembly of a single lamella, because they are joined to zirconium atoms belonging to the same layer. The crystal structure of one of the series of these zirconium diphosphonates, ZrF(O3PCH2)(2)NHC5H11, has been solved "ab initio" by X-ray powder diffraction data. The structure is monoclinic, space group F2(1)/c. The zwitterionic character of the diphosphonate moiety is a distinctive feature which acts as a structure-orienting factor, generating a layer framework which is different from the other structures known for zirconium phosphates and phosphonates. This compound undergoes a phase transition at 117 degreesC which involves a rearrangement of the interlayer alkyl chains. The structure of the high-temperature phase has been refined by the Rietveld method. Because only one organic residue is associated with two phosphonate tetrahedra, a poorly hindered interlayer region is formed, and alkyl chains bonded to adjacent layers are interdigitated. Preliminary experiments have shown that these compounds are able to intercalate organic molecules, such as n-alkanols, from very dilute water solutions.

  DOI：

  10.1021/ja026124o
• 作为产物：
  描述：

  zirconyl chloride octahydrate 、 N-pentylimino-bis(methylenephosphonic acid) 、 氢氟酸 以 甲醇 、 水 为溶剂， 生成 zirconium fluoride amino-n-pentyl-N,N-bis(methylphosphonate)
  参考文献：
  名称：

  Preparation, Characterization, and Structure of Zirconium Fluoride Alkylamino-N,N-bis Methylphosphonates:  A New Design for Layered Zirconium Diphosphonates with a Poorly Hindered Interlayer Region

  摘要：

  This paper reports the preparation and characterization of the homologous series of layered zirconium fluoride n-alkylamino-N,N-bis methylphosphonates, of general formula ZrF(O3PCH2)(2)NHCnH2n+1 (n = 1, 2, 3, 4, 5, 6, 8, 9, 10), in which the two phosphonic groups of each diphosphonate building block participate in the assembly of a single lamella, because they are joined to zirconium atoms belonging to the same layer. The crystal structure of one of the series of these zirconium diphosphonates, ZrF(O3PCH2)(2)NHC5H11, has been solved "ab initio" by X-ray powder diffraction data. The structure is monoclinic, space group F2(1)/c. The zwitterionic character of the diphosphonate moiety is a distinctive feature which acts as a structure-orienting factor, generating a layer framework which is different from the other structures known for zirconium phosphates and phosphonates. This compound undergoes a phase transition at 117 degreesC which involves a rearrangement of the interlayer alkyl chains. The structure of the high-temperature phase has been refined by the Rietveld method. Because only one organic residue is associated with two phosphonate tetrahedra, a poorly hindered interlayer region is formed, and alkyl chains bonded to adjacent layers are interdigitated. Preliminary experiments have shown that these compounds are able to intercalate organic molecules, such as n-alkanols, from very dilute water solutions.

  DOI：

  10.1021/ja026124o