Role of Basic Surface Groups of Activated Carbon in Chlordecone and β-Hexachlorocyclohexane Adsorption: A Molecular Modelling Study

The influence of nitrogen-containing surface groups (SGs) onto activated carbon (AC) over the adsorption of chlordecone (CLD) and β-hexachlorocyclohexane (β-HCH) was characterized by a molecular modelling study, considering pH (single protonated SGs) and hydration effect (up to three water molecules...

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Autores principales:	Kenia Melchor-Rodríguez, Chayan Carmenate-Rodríguez, Anthuan Ferino-Pérez, Sarra Gaspard, Ulises J. Jáuregui-Haza
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	chlordecone beta-hexachlorocyclohexane activated carbon nitrogen-containing functional groups computational chemistry Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/261a99de62c14364bbbfcfc10bab3925
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spelling	oai:doaj.org-article:261a99de62c14364bbbfcfc10bab39252021-11-25T18:28:48ZRole of Basic Surface Groups of Activated Carbon in Chlordecone and β-Hexachlorocyclohexane Adsorption: A Molecular Modelling Study10.3390/molecules262269691420-3049https://doaj.org/article/261a99de62c14364bbbfcfc10bab39252021-11-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/22/6969https://doaj.org/toc/1420-3049The influence of nitrogen-containing surface groups (SGs) onto activated carbon (AC) over the adsorption of chlordecone (CLD) and β-hexachlorocyclohexane (β-HCH) was characterized by a molecular modelling study, considering pH (single protonated SGs) and hydration effect (up to three water molecules). The interactions of both pollutants with amines and pyridine as basic SGs of AC were studied, applying the multiple minima hypersurface (MMH) methodology and using PM7 semiempirical Hamiltonian. Representative structures from MMH were reoptimized using the M06-2X density functional theory. The quantum theory of atoms in molecules (QTAIM) was used to characterize the interaction types in order understanding the adsorption process. A favorable association of both pesticides with the amines and pyridine SGs onto AC was observed at all pH ranges, both in the absence and presence of water molecules. However, a greater association of both pollutants with the primary amine was found under an acidic pH condition. QTAIM results show that the interactions of CLD and β-HCH with the SGs onto AC are governed by Cl···C interactions of chlorine atoms of both pesticides with the graphitic surface. Electrostatic interactions (H-bonds) were observed when water molecules were added to the systems. A physisorption mechanism is suggested for CLD and β-HCH adsorption on nitrogen-containing SGs of AC.Kenia Melchor-RodríguezChayan Carmenate-RodríguezAnthuan Ferino-PérezSarra GaspardUlises J. Jáuregui-HazaMDPI AGarticlechlordeconebeta-hexachlorocyclohexaneactivated carbonnitrogen-containing functional groupscomputational chemistryOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 6969, p 6969 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	chlordecone beta-hexachlorocyclohexane activated carbon nitrogen-containing functional groups computational chemistry Organic chemistry QD241-441
spellingShingle	chlordecone beta-hexachlorocyclohexane activated carbon nitrogen-containing functional groups computational chemistry Organic chemistry QD241-441 Kenia Melchor-Rodríguez Chayan Carmenate-Rodríguez Anthuan Ferino-Pérez Sarra Gaspard Ulises J. Jáuregui-Haza Role of Basic Surface Groups of Activated Carbon in Chlordecone and β-Hexachlorocyclohexane Adsorption: A Molecular Modelling Study
description	The influence of nitrogen-containing surface groups (SGs) onto activated carbon (AC) over the adsorption of chlordecone (CLD) and β-hexachlorocyclohexane (β-HCH) was characterized by a molecular modelling study, considering pH (single protonated SGs) and hydration effect (up to three water molecules). The interactions of both pollutants with amines and pyridine as basic SGs of AC were studied, applying the multiple minima hypersurface (MMH) methodology and using PM7 semiempirical Hamiltonian. Representative structures from MMH were reoptimized using the M06-2X density functional theory. The quantum theory of atoms in molecules (QTAIM) was used to characterize the interaction types in order understanding the adsorption process. A favorable association of both pesticides with the amines and pyridine SGs onto AC was observed at all pH ranges, both in the absence and presence of water molecules. However, a greater association of both pollutants with the primary amine was found under an acidic pH condition. QTAIM results show that the interactions of CLD and β-HCH with the SGs onto AC are governed by Cl···C interactions of chlorine atoms of both pesticides with the graphitic surface. Electrostatic interactions (H-bonds) were observed when water molecules were added to the systems. A physisorption mechanism is suggested for CLD and β-HCH adsorption on nitrogen-containing SGs of AC.
format	article
author	Kenia Melchor-Rodríguez Chayan Carmenate-Rodríguez Anthuan Ferino-Pérez Sarra Gaspard Ulises J. Jáuregui-Haza
author_facet	Kenia Melchor-Rodríguez Chayan Carmenate-Rodríguez Anthuan Ferino-Pérez Sarra Gaspard Ulises J. Jáuregui-Haza
author_sort	Kenia Melchor-Rodríguez
title	Role of Basic Surface Groups of Activated Carbon in Chlordecone and β-Hexachlorocyclohexane Adsorption: A Molecular Modelling Study
title_short	Role of Basic Surface Groups of Activated Carbon in Chlordecone and β-Hexachlorocyclohexane Adsorption: A Molecular Modelling Study
title_full	Role of Basic Surface Groups of Activated Carbon in Chlordecone and β-Hexachlorocyclohexane Adsorption: A Molecular Modelling Study
title_fullStr	Role of Basic Surface Groups of Activated Carbon in Chlordecone and β-Hexachlorocyclohexane Adsorption: A Molecular Modelling Study
title_full_unstemmed	Role of Basic Surface Groups of Activated Carbon in Chlordecone and β-Hexachlorocyclohexane Adsorption: A Molecular Modelling Study
title_sort	role of basic surface groups of activated carbon in chlordecone and β-hexachlorocyclohexane adsorption: a molecular modelling study
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/261a99de62c14364bbbfcfc10bab3925
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Role of Basic Surface Groups of Activated Carbon in Chlordecone and β-Hexachlorocyclohexane Adsorption: A Molecular Modelling Study

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