Fragment to framework: automatic fragmentation of covalent organic frameworks into building blocks for band gap analysis.

ABSTRACT: Understanding structure-property relationships in ordered functional materials is essential for their rational design and optimisation. Fragment-based approaches relating materials' properties to those of their building blocks (fragments) are intuitive to chemistry and have been successfully applied in the design of metal-organic frameworks (MOFs). However, covalent organic frameworks (COFs) are resistant to such in silico fragmentation due to their covalent bonds and ambiguous definitions of nodes and linkers. Here we introduce a new algorithm, deCOFpose, designed to systematically fragment COFs into building blocks according to chemically intuitive rules, enabling fragment-based structure-property analysis, and exemplify the latter for COF band gaps. Our results reveal that

SUBMITTER: Ernst M 

PROVIDER: S-EPMC12683502 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature