Please use this identifier to cite or link to this item: http://elar.urfu.ru/handle/10995/123414
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dc.contributor.authorKabouche, Z.en
dc.contributor.authorBelhocine, Yo.en
dc.contributor.authorBenlecheb, T.en
dc.contributor.authorAssaba, I. M.en
dc.contributor.authorLitim, A.en
dc.contributor.authorLalalou, R.en
dc.contributor.authorMechhoud, A.en
dc.date.accessioned2023-07-25T06:51:57Z-
dc.date.available2023-07-25T06:51:57Z-
dc.date.issued2023-06-
dc.identifier.citationA DFT-D4 Investigation of the Complexation Phenomenon between Pentachlorophenol and β-Cyclodextrin / Z. Kabouche, Yo. Belhocine, T. Benlecheb, I. M. Assaba, A. Litim, R. Lalalou, A. Mechhoud // Chimica Techno Acta. — 2023. — Vol. 10, No. 2. — No. 202310209.ru
dc.identifier.issn2411-1414online
dc.identifier.urihttp://elar.urfu.ru/handle/10995/123414-
dc.descriptionReceived: 25.02.23. Revised: 15.04.23. Accepted: 21.04.23. Available online: 28.04.23.en
dc.descriptionThe complexation process between β-cyclodextrin and pentachlorophenol is spontaneous, exothermic and enthalpydriven.en
dc.descriptionPentachlorophenol is partially included in the β-cyclodextrin cavity.en
dc.descriptionStabilization of Pentachlorophenol@β-cyclodextrin complex is due to hydrogen bonding and Van der Waals interactions.en
dc.descriptionThe sensing potential of β-cyclodextrin towards pentachlorophenol could be used for environmental monitoring.en
dc.description.abstractDensity functional theory (DFT) calculations based on the BLYP-D4 and PBEh-3c composite methods were performed for investigating the encapsulation mode of pentachlorophenol (PCP) inside the cavity of β-cyclodextrin (β-CD). Different quantum chemical parameters such as HOMO, LUMO, and HOMO–LUMO gap were calculated. Complexation energies were computed at the molecular level to provide insight into the inclusion of PCP inside the β-CD cavity. The Independent gradient model (IGM) approach was applied to characterize the non-covalent interactions that occurred during the complex (PCP@β-CD) formation. Two modes of inclusion were considered in this work (modes A and B). Calculated complexation energies as well as the changes in enthalpy, entropy, and free Gibbs energy exhibit negative values for both modes A and B, indicating a thermodynamically favorable process. Weak Van der Waals interactions and one strong intermolecular hydrogen bond act as the main driving forces behind the stabilization of the formed most stable complex. This study was carried out to explore the potential use of the β-CD as a host macrocycle for sensing and capturing pentachlorophenol.en
dc.format.mimetypeapplication/pdfen
dc.language.isoenen
dc.publisherУральский федеральный университетru
dc.publisherUral Federal Universityen
dc.relation.ispartofChimica Techno Acta. 2023. Vol. 10. № 2en
dc.subjectΒ-CYCLODEXTRINen
dc.subjectPENTACHLOROPHENOLen
dc.subjectINCLUSION COMPLEXen
dc.subjectNON-COVALENT INTERACTIONSen
dc.subjectENVIRONMENTAL POLLUTIONen
dc.titleA DFT-D4 Investigation of the Complexation Phenomenon between Pentachlorophenol and β-Cyclodextrinen
dc.typeArticleen
dc.typeinfo:eu-repo/semantics/articleen
dc.typeinfo:eu-repo/semantics/publishedVersionen
dc.identifier.rsihttps://elibrary.ru/item.asp?id=54268151-
dc.identifier.doi10.15826/chimtech.2023.10.2.09-
local.description.order202310209-
local.contributorKabouche, Zoubiren
local.contributorBelhocine, Youghourtaen
local.contributorBenlecheb, Taharen
local.contributorAssaba, Ibtissem Meriemen
local.contributorLitim, Abdelkarimen
local.contributorLalalou, Rababen
local.contributorMechhoud, Asmaen
Appears in Collections:Chimica Techno Acta

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