Nanoring interactions with bio-relevant molecule: A quantum chemical approach to C₁₈ and B₉N₉ systems

This study investigates the interaction of a synthetic bio-relevant molecule with C₁₈ and B₉N₉ nanorings, exploring their potential applications in sensing and drug delivery. Employing Density Functional Theory (DFT) at the ωB97XD level with the 6-31G(d,p) basis set, we computed the adsorption and electronic properties of the resulting nanocomplexes. A total of ten distinct configurations were identified for the interactions, with adsorption energies ranging from -6.75 to -12.62 kcal/mol for the C₁₈@target molecule and -9.01 to -18.46 kcal/mol for the B₉N₉@target molecule. Notably, alterations in the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) upon interaction suggest an enhancement in electrical conductivity. The effect of aqueous media was also examined, revealing an increase of approximately 2.0 Debye in the dipole moments of the most stable nanocomplexes. Additional analyses, including reduced density gradient (RDG), UV-Vis spectroscopy, and Quantum Theory of Atoms in Molecules (QTAIM), were conducted in both gas and aqueous phases. Our findings indicate that C₁₈ and B₉N₉ nanorings exhibit significant promise as candidates for drug delivery and sensing applications, particularly due to their enhanced electronic properties upon interaction with the bio-relevant molecule.