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

Erwin García-Hernández; Alba M. García-Crisóstomo; Luz Palomino-Asencio; Cristina Cuautli; Sol M. Mejía; Ehsan Shakerzadeh; Rafael Catarino-Centeno

doi:10.1016/j.comptc.2024.114806

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

Erwin García-Hernández, Alba M. García-Crisóstomo, Luz Palomino-Asencio, Cristina Cuautli, Sol M. Mejía, Ehsan Shakerzadeh, Rafael Catarino-Centeno

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

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 ΔGap_LH 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.

Original language	English
Article number	114806
Journal	Computational and Theoretical Chemistry
Volume	1239
DOIs	https://doi.org/10.1016/j.comptc.2024.114806
State	Published - Sep 2024

Keywords

Adsorption |
BN dots
DFT calculations
Neonicotinoid insecticides

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10.1016/j.comptc.2024.114806

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title = "Impact of the edge of boron-nitride dots on the adsorption of clothianidin and dinotefuran insecticides",

abstract = "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.",

keywords = "Adsorption |, BN dots, DFT calculations, Neonicotinoid insecticides",

author = "Erwin Garc{\'i}a-Hern{\'a}ndez and Garc{\'i}a-Cris{\'o}stomo, {Alba M.} and Luz Palomino-Asencio and Cristina Cuautli and Mej{\'i}a, {Sol M.} and Ehsan Shakerzadeh and Rafael Catarino-Centeno",

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year = "2024",

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doi = "10.1016/j.comptc.2024.114806",

language = "English",

volume = "1239",

journal = "Computational and Theoretical Chemistry",

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T1 - Impact of the edge of boron-nitride dots on the adsorption of clothianidin and dinotefuran insecticides

AU - García-Hernández, Erwin

AU - García-Crisóstomo, Alba M.

AU - Palomino-Asencio, Luz

AU - Cuautli, Cristina

AU - Mejía, Sol M.

AU - Shakerzadeh, Ehsan

AU - Catarino-Centeno, Rafael

PY - 2024/9

Y1 - 2024/9

N2 - 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.

AB - 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.

KW - Adsorption |

KW - BN dots

KW - DFT calculations

KW - Neonicotinoid insecticides

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U2 - 10.1016/j.comptc.2024.114806

DO - 10.1016/j.comptc.2024.114806

M3 - Article

AN - SCOPUS:85200944065

SN - 2210-271X

VL - 1239

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

M1 - 114806

ER -

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

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Keywords

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