Use quantum mechanical computational methods to investigate interactions between imidacloprid and boron nitride nanotubes

Abstract

The study investigates the interaction between a boron nitride nanotube (BNNT) and an imidacloprid (IM) molecule. The structure of the BNNT is detailed, measuring 9.964 Å in diameter and 18.186 Å in length. Six interaction geometries (BNNT_IM_1 to BNNT_IM_6) between BNNT and IM are investigated, with BNNT_IM_6 showing the most thermodynamically stable interaction. The electronic interaction energies are calculated, and BNNT_IM_6 presents the lowest value (−1.89 eV), indicating a favorable interaction. Quantum theory of atoms in molecules (QTAIM) and analysis of noncovalent interactions (NCI) support the findings. BNNT_IM_6, with IM inside the nanotube, shows the highest electron sharing, explaining its superior stability. The chlorine-BNNT interaction was revealed to be a determining attractive component. The attraction/repulsion indices highlight BNNT_IM_1 as having the most attractive interaction, driven mainly by oxygen-BNNT and chlorine-BNNT interactions. The investigation emphasizes the importance of considering multiple factors, including electron density and interaction volume, in evaluating the strength of BNNT-IM interactions. This study model opens a proposal to assess the impact of functional groups, from a physicochemical perspective, of a molecule interacting with a nanotube surface.