Rational synthesis of microporous aluminophosphates with an inorganic open framework analogous to Al₄P₅O₂₀ H·C₆H₁₈N₂

The suitable organic templates for the formation of 3-D interrupted open-framework aluminophosphate can be predicted in terms of nonbonding interaction energies of host-guest through molecular dynamics simulations by Cerius². The prediction is well proven by the successful syntheses of Al₄P₅O₁₉(OH)·C₅ N₂H₁₆ (1) and Al₄P₅O₁₉(OH)·C₄ N₃H₁₅ (2) through rational selection of 1,5-pentanediamine and diethylenetriamine template molecules based on energy calculations. The structures of 1 and 2 are anionic Al₄P₅O₁₉(OH)^2- open-frameworks, which are analogous to Al₄P₅O₂₀H· C₆H₁₈N₂ (AlPO-HDA) with 12- and 8-membered ring intersecting channels. Single-crystal X-ray diffraction analysis shows that 1 crystallizes in the triclinic space group P1 with lattice parameters a = 9.2450(9) Å, b = 12.688(2) Å, c = 5.0657(5) Å, α = 96.02(1)°, β = 105.89(1)°, and γ = 102-88(1)°. The assynthesized compound 2 is characterized by powder X-ray diffraction, ICP, MAS NMR, and TG analyses. It has an empirical formula of Al₄P₅O₁₉(OH)·C₄ N₃H₁₅ and possesses the same open-framework structure as AlPO-HDA.