Abstract
Abstract A series of hypothetical zeolites, derived from the results of tiling theory, has been evaluated using computational chemistry techniques. Simulated heats of formation (i.e. the lattice energy with respect to α-quartz or α-berlinite for silica polymorphs and AlPO 4 polymorphs, respectively) are used as an initial criterion for the chemical “feasibility” of these structures. This data is further correlated with various structural and topological properties, such as framework density, coordination sequences, accessible volume and internal surface. Uninodal frameworks have been treated both as silica and AlPO 4 polymorphs, and comparisons made between the two compositions. Finally, we discuss three hypothetical structures with respect to their feasibility, structural properties and secondary/periodic building units.
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