Olympicene as a high-performance sensor for lung irritants: A dispersion corrected DFT insight

Abstract

Surge for the development of sensor for selective and accurate detection of toxic warfare agents especially lung irritants is increasing day by day. Herein, by using the DFT approach, we explored the sensing ability of olympicene C19H12 (OLY) for accurate detection of chlorine, chloropicrin, phosgene, and diphosgene. The computed interaction energies at ωB97M-V/def2-TZVP level of theory show that lung irritants are physiosorbed over the olympicene surface. The charge transfer interactions of all the complexes are predicted by charge decomposition analysis (CDA) and Natural bond orbital (NBO) analysis. The reduced density gradient (RDG) approach indicates the dominance of electrostatic hydrogen bonding interactions in the complexes through non-covalent interaction (NCI) analysis. Moreover, the sensitivity of olympicene towards lung irritants is illustrated by the reduction in HOMO-LUMO energy gaps. The SAPT2+ analysis reveals that the dispersion factor remained dominant for stabilization of analyte@OLY complexes. Recovery time of olympicene is calculated to reveal the reusability of sensor at different temperatures. The upshot of the current study affirms appreciable selectivity of olympicene towards lung irritants. All findings and their prospects will supply effective and practical guidelines for an experimentalist to construct highly sensitive sensors for toxic warfare agents using olympicene.