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

14.8 KB of CIF files containing structural data for a family of four imine-linked covalent organic frameworks (COFs) synthesized by Klaudija Paliušytė. The dataset, last updated in May 2026, supports a study on tuning material properties through single-atom halogen substitution on anthracene linkers. The research demonstrates systematic optical property shifts across the H, Cl, Br, I series.

Use Cases

• Analyze the relationship between halogen substituent and crystalline domain size based on the described synthesis results.
• Model the systematic redshift in optical response across the halogen series based on UV–vis absorption and photoluminescence data.
• Investigate donor–acceptor interactions and excited-state dynamics based on the described lifetime measurements and TD-DFT calculations.
• Validate computational models of COF band structures using the provided experimental framework data.

Strengths

• Dataset is directly tied to a published molecular-design study with clear experimental and computational methodology.
• Includes data for a systematic series of four COFs (W-A-X where X = H, Cl, Br, I), enabling comparative analysis.
• File format is CIF, a standard for crystallographic information, facilitating structural analysis.

Limitations

• Dataset size is 14.8 KB, indicating a very limited scope focused on structural files for a small number of materials.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment for certain analyses.

Provenance

Source

figshare

Collection Method

Experimental synthesis and characterization, supplemented by time-dependent density functional theory (TD-DFT) calculations.

Time Range

Publication date suggests data is from a recent study, but specific collection dates are not provided.

Freshness

Last updated 2026-05-19 18:35:20; freshness should be verified.

Geography

Geographic origin of the research is not specified in the provided metadata.