Single-Atom Halogen Tuning of Anthracene-Based COF Structural and Optical Properties

A family of four imine-linked covalent organic frameworks (COFs) synthesized via single-atom halogen substitution on anthracene linkers. The dataset, created by Klaudija Paliušytė and shared on figshare, contains structural data for W-A-X COFs where X = H, Cl, Br, or I. Brominated COFs formed substantially larger crystalline domains than the unsubstituted analogue, and optical measurements show a systematic redshift across the halogen series.

Use Cases

• Modeling structure-property relationships in COFs based on halogen substitution data.
• Analyzing trends in optical bandgap and excited-state lifetime based on the halogen series.
• Validating computational models of donor-acceptor interactions using the provided experimental framework data.
• Studying the impact of single-atom modifications on crystalline domain size in framework materials.

Strengths

• Includes data for four distinct COF variants with systematic halogen substitution (H, Cl, Br, I).
• Experimental measurements include UV–vis absorption, photoluminescence, and excited-state lifetime data.
• Supported by time-dependent density functional theory calculations on both fragments and extended models.

Limitations

• Dataset size is only 5.3 KB, indicating a very limited scope of data points.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

figshare

Collection Method

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

Freshness

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