Determining Covalent Organic Framework Structures Using Electron Crystallography and Computational Intelligence.

ABSTRACT: The structural characterization of new materials often poses immense challenges, especially when obtaining single-crystal structures is difficult, which is a common difficulty with covalent organic frameworks (COFs). Despite this, understanding the atomic structure is crucial as it provides insights into the arrangement and connectivity of organic building blocks, offering the opportunity to establish the correlation of structure-function relationships and unravel material properties. In this study, we present an approach for determining the structures of COFs, an integration of electron crystallography and computational intelligence (COF+). By applying established chemistry knowledge and employing particle swarm optimization (PSO) for trial structure generation, we overcome existing limit

SUBMITTER: Zhang X 

PROVIDER: S-EPMC11744758 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature