Nano-porous C4N as a toxic pesticide's scavenger: A quantum chemical approach

Abstract

The sensing affinity of C₄N is the most fascinating topic of research due to its excellent chemical and electronic properties. Moreover, owing to the highly active porous cavity, C₄N can easily accommodate foreign molecules. Herein, we studied the adsorption properties of carbamate insecticides (CMs) namely, Dimetalin (DMT), Carbanolate (CBT), Isolan (ISO) and Propoxur (PRO) using density functional theory calculations. All the results are calculated at widely accepted ωB97XD functional along with 6-31G(d, p) basis set. The calculated counterpoise corrected interaction energy of the reported complexes ranges between -20.05 and -27.04 kcal/mol, however, the interaction distances are found to be higher than 2.00 Å. The values of interacting parameters depict that the carbamate molecules are physisorbed via noncovalent interactions that can easily be reversible. Moreover, the binding of selected insecticides notably changes the electronic structure of C₄N. The electronic changes are characterized by the energies of HOMO & LUMO, their energy gaps and CHELPG charge transfer. The charge density difference between C₄N surface and carbamate pesticides are characterized by EDD and CDA analysis. Moreover, the ab initio molecular dynamic study reveals that the complexes are stable even at 500 K. The photochemical sensing properties of C₄N are estimated by time dependent UV-Vis calculations. The high sensitivity of C₄N towards considered analytes enable it to act as a promising sensor for toxic pesticides.

Keywords: C(4)N; Carbamates; Gaussian09; Sensing; ωB97XD.