DFT Investigation of Electronic Modulation and Site Specific CFC-11 Sensing on Difuran Functionalized Heptazine Based g-C 3 N 4

Key Points

• The aim is to explore electronic modulation and CFC-11 sensing capabilities of difuran-functionalized heptazine-based materials.
• Utilized DFT and TD-DFT computational techniques.
• Examined electronic properties of difuran-functionalized heptazine.
• Assessed site-specific interactions with CFC-11 molecules.
• Identified promising electronic properties for improved CFC-11 detection.
• Demonstrated effective modulation of electronic states by difuran functionalization.
• Revealed potential for advanced sensing technologies in environmental monitoring.