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.
ASJC Scopus subject areas
- 化学 (全般)