Determine the topology of the aluminum-based AI-MOF-5

Determine the underlying network topology of the aluminum-based metal–organic framework AI-MOF-5 synthesized using the organic linker 2,3-dimethyl-2-butenedioic acid and aluminum secondary building units. Powder X-ray diffraction indicates a crystalline MOF phase, but the topology classification could not be simulated; establishing the framework topology is necessary to characterize its structure–property relationships and to enable further computational and experimental studies.

Background

To illustrate the versatility of diffusion-generated linkers with different metals, the authors synthesized an aluminum-based MOF (AI-MOF-5) using 2,3-dimethyl-2-butenedioic acid, a linker frequently proposed by their generative system. Powder X-ray diffraction suggested a MOF phase, but the topology could not be simulated, leaving the structural classification unresolved.

Determining the topology of AI-MOF-5 is important for understanding its pore architecture and potential application space (e.g., water harvesting), as topology influences adsorption behavior, stability, and other properties. Resolving this would bridge the gap between experimental synthesis and computational modeling within the presented agentic AI workflow.