Rational synthesis microporous aluminophosphate Al ₄P ₅O ₂₀H·C ₄N ₃H ₁₅ 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 ₂₀H·C ₆N ₂H ₁₈(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 ₂₀H·C ₄N ₃H ₁₅ (AlPO - DET) was prepared successfully under solvothermal condition. Powder XRD patterns, ICP and elementary analysis, FT- IR, ²⁷Al and ³¹P 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.