Potential sensing of toxic chemical warfare agents (CWAs) by twisted nanographenes: A first principle approach.

The toxic chemical warfare agents (CWAs) are extremely harmful to the living organisms. Their efficient detection and removal in a limited time span are essential for the human health and environmental security. Twisted nanographenes have great applications in the fields of energy storage and optoelectronics, but their use as sensors is rarely described. Therefore, we have explored the sensitivity and selectivity of twisted nanographene analogues (CH, CH) towards selected toxic CWAs, including phosgene, thiophosgene and formaldehyde. The interaction between CWAs and twisted nanographenes is mainly interpreted by considering the optimized geometries, adsorption energies, natural bond orbital (NBO), frontier molecular orbital (FMO), non-covalent interaction (NCI) and quantum theory of atoms in molecules (QTAIM) analyses. The structural geometries show that the central octagon of twisted nanographenes is the most favorable site of interaction. The interaction energies reveal the physisorption of selected CWAs on tNGs surface. The average energy gap change (%E) and % sensitivity are quantitatively determined to evaluate the sensing capability of the twisted nanographenes. Among the selected CWAs molecules, the sensitivity of tNG analogues (CH and CH) is superior towards thiophosgene (ThP), which is revealed by the high interaction energies of -8.19 and - 12.17 kcal/mol, respectively. This theoretical study will help experimentalists to devise novel sensors based on twisted nanographenes for the detection of toxic CWAs which may also work efficiently under the humid conditions.