Single-Atom Tuning of Structural and Optoelectronic Properties in Halogenated Anthracene-B

Klaudija Paliušytė's dataset contains CIF files for a family of four imine-linked covalent organic frameworks (COFs) synthesized with single-atom halogen substitutions (H, Cl, Br, I) on anthracene linkers. The data supports the study of how halogen atoms influence framework crystallinity and optical properties, including UV–vis absorption and photoluminescence. The dataset was last updated on 2026 05 19.

Use Cases

• Modeling structure-property relationships based on halogen-induced changes in COF band structure
• Analyzing trends in optical response based on systematic redshift measurements across halogen series
• Investigating excited-state dynamics based on donor–acceptor interactions strengthened by electron-withdrawing substituents
• Correlating framework formation and crystalline domain size based on halogen substituent type

Strengths

• Dataset contains CIF files for four distinct COF structures, enabling direct structural comparison
• The study demonstrates a systematic, single-atom tuning approach across a halogen series (H, Cl, Br, I)
• Data is linked to specific experimental measurements, including UV–vis absorption and photoluminescence

Limitations

• Dataset is very small at 14.7 KB, indicating limited scope and likely containing only structural files
• Column-level documentation is absent; field semantics must be inferred after download
• Row count is unknown, which may limit suitability assessment for statistical modeling

Provenance

Source

figshare, author Klaudija Paliušytė

Collection Method

Synthesized via a molecular-design approach using a Wurster-type tetratopic amine and halogenated anthracene dialdehydes

Time Range

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Freshness

Last updated 2026-05-19 18:35:22; freshness should be verified

Geography

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