Rational Synthesis of Microporous Aluminophosphates with an Inorganic Open Framework Analogous to Al4P5O20H·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 Cerius 2 . The prediction is well proven by the successful syntheses of Al 4 P 5 O 19 (OH)·C 5 N 2 H 16 ( 1 ) and Al 4 P 5 O 19 (OH)·C 4 N 3 H 15 ( 2 ) through rational selection of 1,5-pentanediamine and diethylenetriamine template molecules based on energy calculations. The structures of 1 and 2 are anionic Al 4 P 5 O 19 (OH) 2 - open-frameworks, which are analogous to Al 4 P 5 O 20 H·C 6 H 18 N 2 (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 P 1 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 as-synthesized compound 2 is characterized by powder X-ray diffraction, ICP, MAS NMR, and TG analyses. It has an empirical formula of Al 4 P 5 O 19 (OH)·C 4 N 3 H 15 and possesses the same open-framework structure as AlPO-HDA.