Precision-engineered metal-organic frameworks: fine-tuning reverse topological structure prediction and design.

ABSTRACT: Digital discoveries of metal-organic frameworks (MOFs) have been significantly advanced by the reverse topological approach (RTA). The node-and-linker assembly strategy allows predictable reticulations predefined by in silico coordination templates; however, reticular equivalents lead to substantial combinatorial explosion due to the infinite design space of building units (BUs). Here, we develop a fine-tuned RTA for the structure prediction of MOFs by integrating precise topological constraints and leveraging reticular chemistry, thus transcending traditional exhaustive trial-and-error assembly. From an extensive array of chemically realistic BUs, we subsequently design a database of 94 823 precision-engineered MOFs (PE-MOFs) and further optimize their structures. The PE-MOFs are a

SUBMITTER: Wu X 

PROVIDER: S-EPMC11423560 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature