ArticleJournal of chemical theory and computation2024
Intuitive and Efficient Approach to Determine the Band Structure of Covalent Organic Frameworks from Their Chemical Constituents.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
What it found
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Who cites it
3 citing papers in PubMed.
- Visible-Light Driven Oxygen Evolution From Water With a Donor-Acceptor Covalent Organic Framework Photocatalyst.ChemSusChem · 2026Article
- Fragment to framework: automatic fragmentation of covalent organic frameworks into building blocks for band gap analysis.Materials chemistry frontiers · 2026Article
- Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The optical, electronic, and (photo) catalytic properties of covalent organic frameworks (COFs) are largely determined by their electronic structure and, specifically, by their Frontier conduction and valence bands (VBs). In this work, we establish a transparent relationship between the periodic electronic structure of the COFs and the orbital characteristics of their individual molecular building units, a relationship that is challenging to unravel through conventional solid-state calculations. As a demonstration, we applied our method to five COFs with distinct framework topologies. Our approach successfully predicts their first-principles conduction and VBs by expressing them as a linear combination of the Frontier molecular orbitals localized on the COF fragments. We demonstrate that our method allows for the rapid exploration of the impact of chemical modifications on the band structures of COFs, making it highly suitable for further application in the quest to discover new functional materials.
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Registered trials
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