Porphyrin-based Nanorings for sensitive Tabun detection: Insights from density functional theory

Tabun is a highly toxic nerve agent that poses significant risks to human health and safety, as well as ecological systems. Its odorless nature complicates detection, highlighting the urgent need for advanced detection technologies to mitigate potential exposure. This study investigates the sensing capabilities of porphyrin-based nanorings, specifically Zinc-(NRP4Zn4) and Magnesium-incorporated (NRP4Mg4) configurations. Utilizing DFT calculations at the CAM-B3LYP/6-31G* level of theory, we comprehensively analyzed their geometrical structures, electronic properties, binding energies, electron transfer numbers, density of states, and HOMO-LUMO distributions. The results indicated significant interactions between the nanorings and Tabun, with significant changes in electronic structure and increased negative charge density on their surfaces. Notably, the binding energies and energy gap alterations suggest that Magnesium-incorporated (NRP4Mg4) configurations could serve as effective sensors for Tabun detection. These findings position NRP4Mg4 nanoring structure as promising candidates for developing efficient sensor capable of rapid and sensitive Tabun detection.