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

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。

Rational Synthesis Microporous Aluminophosphate with AlPO-HDA Topology

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.