Evaluation of the molecular inclusion process of β-hexachlorocyclohexane in cyclodextrins

Ferino-Pérez, Anthuan; Gamboa‐Carballo, Juan José; Ranguin, Ronald; Levalois-Grützmacher, Joëlle; Bercion, Y.; Gaspard, Sarra; Miranda‐Quintana, Ramón Alain; Arias, Melvin; Jäuregui‐Haza, Ulises

doi:10.1039/c9ra04431k

Cited by 12 publications

(2 citation statements)

References 90 publications

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“…Table lists the corresponding adsorption energies and the quantity of electron transfer of the four adsorption systems. The E ad for the BHC system is only −0.725 eV, which is consistent with the reported association energy (−0.70 eV) between the γ-cyclodextrins and the BHC molecule . The E ad between InP 3 and aldrin is −0.950 eV, which is larger than the reported interaction energy (−0.119 eV) between the experimentally prepared 2D covalent organic framework and aldrin .…”

Section: Resultssupporting

confidence: 85%

“…The E ad for the BHC system is only −0.725 eV, which is consistent with the reported association energy (−0.70 eV) between the γ-cyclodextrins and the BHC molecule. 40 The E ad between InP 3 and aldrin is −0.950 eV, which is larger than the reported interaction energy (−0.119 eV) between the experimentally prepared 2D covalent organic framework and aldrin. 10 However, the lower E ad values for BHC and aldrin systems indicate the weaker attraction from the InP 3 substrate to these two pesticides.…”

Section: Resultsmentioning

confidence: 69%

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Physisorption Behaviors of Organochlorine Pesticides on the InP₃ Monolayer from Theoretical Insight

Qin,

Cui,

Zhou

2023

ACS Omega

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Dichlorodiphenyltrichloroethane (DDT), hexachlorocyclohexane (BHC), aldrin, and chlordimeform are ubiquitous organochlorine pesticide (OCP) residues in the environment, which pose a great threat to human health and ecosystems due to their high toxicity and easy accumulation. Based on the density functional theory (DFT) calculations, a two-dimensional InP 3 monolayer was selected as a sensing material to study the sensitivity detection and adsorption behaviors toward BHC, aldrin, chlordimeform, and DDT. The calculation results show that four pesticide molecules are adsorbed on the InP 3 surface by physical interaction. The identified response values (69.1, −43.1%) for DDT and chlordimeform reveal the potential of the InP 3 monolayer as a sensing material for the detection of these two pesticides, accompanied by the achievement of cyclic utilization by heating to 498 K. The most satisfactory result is the adsorption of BHC, owing to the admirable sensing response (62.7%) and short recovery time (1.8 s) at room temperature, which makes InP 3 a promising pesticide sensor for BHC. However, the InP 3 surface is unsuitable for aldrin sensing due to poor response (−1.9%). Our work gives theoretical insight into the good sensitivity and recycling of the InP 3 monolayer as a new pesticide sensor to detect DDT, BHC, and chlordimeform, which further broadens the application prospect of the InP 3 nanosheet into the sensitive detection of organochlorine pesticides in the ecological environment.

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Section: Resultssupporting

confidence: 85%

Section: Resultsmentioning

confidence: 69%

Physisorption Behaviors of Organochlorine Pesticides on the InP₃ Monolayer from Theoretical Insight

Qin,

Cui,

Zhou

2023

ACS Omega

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Comparison of Anion‐Anion Halogen Bonds with Neutral‐Anion Halogen Bonds in the Gas Phase and Polar Solvents

Meng

Zeng

2021

ChemPlusChem

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In recent years, anion-anion halogen bonds and neutral-anion halogen bonds have received extensive attention. In this work, the possibility of halogen bonding of neutral and anionic forms of para-substituted iodine derivatives of dithiobenzoic acid and its Se-and Te-based congeners with halide anions has been investigated. The anion-anion complexes are not favorable in the gas phase because of the repulsive effect between anionic halogen bond donors and acceptors. A local minimum is present in the potential energy surface between the À S 2 CC 6 H 4 I and X (X=F À , Cl À , Br À), and the anion-anion complexes À S 2 CC 6 H 4 I ••• X(X=F À , Cl À , Br À) are metastable in the gas phase. Solvation is beneficial to the formation of the anion-anion complexes. The neutral-anion complexes are stable in both the gas phase and the polar solvents. The anion-anion halogen bonds tend to be stable in polar solvents, while the neutralanion halogen bonds are stronger in the gas phase than in solvents.

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Competitive formation of molecular inclusion complexes of chlordecone and β-hexachlorocyclohexane with natural cyclodextrins: DFT and molecular dynamics study

et al. 2023

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Evaluation of the molecular inclusion process of β-hexachlorocyclohexane in cyclodextrins

Abstract: The present work aimed to study the guest–host complexes of β-hexachlorocyclohexane (β-HCH), a pesticide with high environmental stability that can cause severe health problems, with the most common cyclodextrins (α-, β-, and γ-CDs).

Cited by 12 publications

References 90 publications

Physisorption Behaviors of Organochlorine Pesticides on the InP₃ Monolayer from Theoretical Insight

Physisorption Behaviors of Organochlorine Pesticides on the InP₃ Monolayer from Theoretical Insight

Comparison of Anion‐Anion Halogen Bonds with Neutral‐Anion Halogen Bonds in the Gas Phase and Polar Solvents

Competitive formation of molecular inclusion complexes of chlordecone and β-hexachlorocyclohexane with natural cyclodextrins: DFT and molecular dynamics study

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Evaluation of the molecular inclusion process of β-hexachlorocyclohexane in cyclodextrins

Abstract: The present work aimed to study the guest–host complexes of β-hexachlorocyclohexane (β-HCH), a pesticide with high environmental stability that can cause severe health problems, with the most common cyclodextrins (α-, β-, and γ-CDs).

Cited by 12 publications

References 90 publications

Physisorption Behaviors of Organochlorine Pesticides on the InP3 Monolayer from Theoretical Insight

Physisorption Behaviors of Organochlorine Pesticides on the InP3 Monolayer from Theoretical Insight

Comparison of Anion‐Anion Halogen Bonds with Neutral‐Anion Halogen Bonds in the Gas Phase and Polar Solvents

Competitive formation of molecular inclusion complexes of chlordecone and β-hexachlorocyclohexane with natural cyclodextrins: DFT and molecular dynamics study

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Physisorption Behaviors of Organochlorine Pesticides on the InP₃ Monolayer from Theoretical Insight

Physisorption Behaviors of Organochlorine Pesticides on the InP₃ Monolayer from Theoretical Insight