Investigation of the adsorption and sensor properties of resorcinol (RSL) on X9N9 (X = Al, B, Ga, In) nanorings by DFT and QTAIM analysis with solvent effects

Abstract

De-aromative oxygenation of resorcinol is recognized as an important process that produces a variety of bioactive chemicals. Hence, we evaluated the sensing application by utilizing density functional theory to study the resorcinol (RSL)-X9N9 (X = Al, B, Ga, and In) nanoring interaction. We saw that RSL had a strong interaction with every ring. A charge transfer occurs between nanorings and RSL, causing dipole moment to be induced. The band gap energies of all complexes are less than that of RSL. In vacuum the band gap energies of the complexes are less than that of pristine rings while in water, RSL-Ga/In-N complexes, the band gap energies are higher than that of pristine rings. In vacuum all the complexes, except B9N9-RSL have higher adsorption energies. In water phase, Al9N9/Ga9N9-RSL complexes have higher adsorption energies. These values suggest they are good dopants for RSL. The electrical conductivity and work function are significantly altered as a result of the alteration in the Frontier Molecular Orbitals (FMOs) energies of the nanorings following interaction. It is possible to use the X9N9 nanorings for RSL as both an electronic sensor and a work function-based sensor. The extended recovery time of RSL with X9N9, however, indicates that it can be used to store RSL or remove it from a specific environment. Atom in Molecules (AIM) analysis predicts the comprehension reactivity, chemical bonding, and the creation of compounds. The present work can be extended to investigate the effect of coinage metal doping with nanorings to study doping effects and drug delivery carrier properties.