Impact of the edge of boron-nitride dots on the adsorption of clothianidin and dinotefuran insecticides

[Display omitted] •Armchair and zigzag boron-nitride nanostructures are proposed as capture platforms for neonicotinoid insecticides.•Hydrogen bonds, halogen bond B⋅⋅⋅Cl type, and weak attractive interactions are present in the formed complexes.•The edge effects do not affect the adsorption of the n...

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Bibliographic Details
Published in:Computational and theoretical chemistry 2024-09, Vol.1239, p.114806, Article 114806
Main Authors: García-Hernández, Erwin, García-Crisóstomo, Alba M., Palomino-Asencio, Luz, Cuautli, Cristina, Mejía, Sol M., Shakerzadeh, Ehsan, Catarino-Centeno, Rafael
Format: Article
Language:English
Subjects:
Adsorption
BN dots
DFT calculations
Neonicotinoid insecticides
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Summary:[Display omitted] •Armchair and zigzag boron-nitride nanostructures are proposed as capture platforms for neonicotinoid insecticides.•Hydrogen bonds, halogen bond B⋅⋅⋅Cl type, and weak attractive interactions are present in the formed complexes.•The edge effects do not affect the adsorption of the neonicotinoid insecticides. Through DFT calculations, we analyzed the adsorption of neonicotinoid insecticides, on armchair and zigzag boron-nitride nanostructures. We found adsorption energies from −0.33 eV to −0.43 eV, and the main interactions found in the complexes were hydrogen bonds, halogen bond B⋅⋅⋅Cl type, and weak attractive interactions. The systems exhibit ΔGapLH up to 2.59 eV, and good electronic properties, ideal for their use as sensors of such insecticides. Applying solvent effects, the adsorption energy increased by 266 % for the systems with clothianidin, suggesting their possible use as capture platforms. The edge effects do not affect the adsorption of the neonicotinoid insecticides.
ISSN:2210-271X
DOI:10.1016/j.comptc.2024.114806