Sensing of Environmental Hazardous Gases Using Nitrogen-Containig Macrocyclic Compounds: Quantum Chemical Approach

Abstract

Abstract : Surging public demands for safety due to toxic industrial emissions and pollutants have come to the attention of the World Health Organization (WHO). These industrial emissions (e.g., CO2, CO, and CH4) cause serious complications for human health and all living organisms. The need to sense these gases has attracted much attention due to increasing environmental issues (e.g., climate change). Therefore, the importance of developing gas sensors that can better discern and, hence more easily detect industrial gases is growing daily. Recent studies found that industrial emissions have risen drastically in the atmosphere compared to the past century Because of the ongoing growth in both automobiles and industries. The present study demonstrates the sensitivity and adsorption capacity of three macrocyclic compounds (Kekulene, Naphthyridine and Calixarene) as sensor materials for the detection of greenhouse gases including CO2, CO, and CH4. by using density functional theory (DFT) calculations. As a result, the most stable analyt@macrocycle among investigated macrocycles (Kekulene, Naphthyridine and Calixarene) was CH4@Kekulene, CO2@Naphthyridine and CO2@Calixarene, respectively, with interaction energy values measuring -3.87, -9.09, and -2.99, respectively. QTAIM and NCI analysis confirmed the presence of NCIS and weak van der Waals interactions in all analyt@macrocycle complexes. FMO analysis showed negligible changes in the HOMO-LUMO energy gap (Egap) across the studied complexes. This research contributes to establishing links between academia, regulatory agencies and research institutes to minimize industrial toxic emissions and have low-cost-efficient sensor materials for sensing the most common environmental pollutants. Publications