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化学学报
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化学学报 ›› 2000, Vol. 58 ›› Issue (12): 1626-1630. 上一篇    下一篇

研究论文

定向合成具有AIPO-HDA骨架的微孔磷酸铝 Al~4P~5O~2~0H·C~4N~3H~1~5

王开学;李激扬;于吉红;徐如人   

  1. 吉林大学化学系.长春(130023);吉林大学教育部无机合成与制备化学重点实验 室
  • 发布日期:2000-12-15

Rational synthesis microporous aluminophosphate Al~4P~5O~2~0H· C~4N~3H~1~5 with AlPO-HDA topolgy

Wang Kaixue;Li Jiyang;Yu Jihong;Xu Ruren   

  1. Jilin Univ, Dept Chem.Changchun(130023)
  • Published:2000-12-15

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用分子动力学方法，研究了不同种类的双胺和多胺与非等比三维微孔磷酸铝Al~4P~5O~2~0H·C~6N~2H~1~8(AlPO-HDA)的模板作用。依据主-客体的非键相互作用能量，有效地预测了可以诱导AlPO-HDA无机骨架生成的有机胺模板剂。选择理论预测的二乙烯三胺为模板剂，成功地合成了与AlPO-HDA同构的Al~4P~5O~2~0H·C~4N~3H~1~5(AlPO-DET)，并对其进行了详细的结构表征。

关键词: 磷酸铝, 分子动力学, 模板剂, 二乙烯三胺, 结构表征

Using the method of molecular dynamics, the templating effect between several organic amines and the 3d framework of the microporous aluminophosphate Al~4P~5O~2~0H·C~6N~2H~1~8(AlPO-HDA) was studied. In terms of the host-guest non-bonding interaction, several kinds of organic molecules were predicted potential in the formation of the 3D inorganic framework of AlPO-HDA. Using the theoretical predicted diethylenetriamine as template, Al~4P~5O~2~0H·C~4N~3H~1~5 (AlPO-DET) was prepared successfully under solvothermal condition. Powder XRD patterns, ICP and elementary analysis, FT-IR, ^2^7 Al and ^3^1P MAS NMR and TG analysis all suggest that AlPO-DET have the 3D opening framework analogous to that of AlPO-HDA. This work has demonstrated that the suitable template molecules can be successfully predicted for a given host opening framework in terms of energy calculation.

Key words: ALUMINOPHOSPHATE, MOLECULAR DYNAMICS, TEMPLATE AGENT, STRUCTURE CHARACTERISTICS

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