Single-Atom Halogen Substitution in Anthracene-Based COFs: Structural and Optical Data

14.7 KB of Crystallographic Information Framework (CIF) data from a study on tuning covalent organic frameworks (COFs). The dataset, authored by Klaudija Paliušytė and last updated in May 2026, contains structural and optoelectronic property data for a family of four imine-linked COFs (W-A-X where X = H, Cl, Br, I). The research demonstrates how single-atom halogen substitution on anthracene linkers influences framework crystallinity and optical response.

Use Cases

• Training or validating machine learning models for predicting optical band gaps based on halogen substitution.
• Benchmarking computational chemistry methods (e.g., TD-DFT) against experimental crystallographic and spectroscopic data.
• Analyzing structure-property relationships in π-conjugated organic frameworks for optoelectronic device design.

Strengths

• Data is associated with a peer-reviewed scientific methodology, including synthesis, UV-vis/PL measurements, and TD-DFT calculations.
• The dataset provides a controlled series of four COFs (H, Cl, Br, I) for comparative analysis of single-atom effects.

Limitations

• Row count and specific column-level documentation are unknown, requiring manual inspection after download.
• The dataset's 14.7 KB size indicates a very limited scope, likely containing only core structural files rather than extensive measurement data.

Provenance

Source

figshare

Collection Method

Experimental synthesis and characterization of covalent organic frameworks, supplemented by time-dependent density functional theory calculations.

Freshness

Last updated 2026-05-19 18:35:21