Hybrid Triazine-Boron Two-Dimensional Covalent Organic Frameworks: Synthesis, Characterization, and DFT Approach to...

Area of Science:

• Materials Science
• Organic Chemistry
• Nanotechnology

Background:

• Porous organic materials are crucial for applications in gas storage and separation.
• Developing novel covalent organic frameworks (COFs) with tunable properties remains a key research area.

Purpose of the Study:

• To synthesize novel porous materials based on triazine and triphenylene units.
• To investigate the structural, sorption, and thermal properties of the resulting COFs.
• To explore the electronic interactions and structural characteristics of these materials.

Main Methods:

• Chemical synthesis involving Br/Li exchange and boronation.
• Dehydrative condensation reactions to form COFs.
• Gas sorption analysis (N2 uptake, BET surface area).
• Spectroscopic characterization (IR, NMR).
• Thermal analysis (TGA).
• Powder X-ray diffraction (PXRD) and Density Functional Theory (DFT) modeling.

Main Results:

• Successful synthesis of triboronic acid from 2,4,6-tris(4'-bromophenyl)-1,3,5-triazine.
• Formation of porous materials with high nitrogen uptake (>500 cm³/g) and BET surface area (up to 1267 m²/g).
• Preparation of a 2D COF with triazine, boroxine, and benzene rings exhibiting high thermal stability (400-600 °C).
• PXRD and DFT confirmed crystalline 2D honeycomb lattices with eclipsed stacking.
• Enhanced inter-layer interactions observed due to triazine and boroxine ring stacking.

Conclusions:

• The developed synthetic route provides access to novel porous COFs with excellent sorption and thermal properties.
• The materials exhibit ordered 2D honeycomb structures with tunable electronic properties.
• The study offers insights into structure-property relationships in triazine-based COFs.