Analogy Powered by Prediction and Structural Invariants: Computationally Led Discovery of a Mesoporous Hydrogen-Bonded Organic Cage Crystal.

ABSTRACT: Mesoporous molecular crystals have potential applications in separation and catalysis, but they are rare and hard to design because many weak interactions compete during crystallization, and most molecules have an energetic preference for close packing. Here, we combine crystal structure prediction (CSP) with structural invariants to continuously qualify the similarity between predicted crystal structures for related molecules. This allows isomorphous substitution strategies, which can be unreliable for molecular crystals, to be augmented by a priori prediction, thus leveraging the power of both approaches. We used this combined approach to discover a rare example of a low-density (0.54 g cm^-3) mesoporous hydrogen-bonded framework (HOF), 3D-CageHOF-1. This structur

SUBMITTER: Zhu Q 

PROVIDER: S-EPMC9490843 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature