Title :

Molecular DFT Investigation on the Inclusion Complexation of Benzo[a]pyrene with γ-Cyclodextrin

Author(s) :

Mesri, Nadia [Auteur]
Université Mustapha Stambouli de Mascara [Algérie] = University Mustapha Stambouli [Mascara, Algeria] [UMSM]
جامعة جيلالي اليابس [سيدي بلعباس، الجزائر] = Université Djillali Liabès [Sidi Bel Abbès, Algérie] = Djillali Liabes University [Sidi Bel Abbès, Algeria] [UDL]
Belhocine, Youghourta [Auteur]
Faculté de Technologie [Skikda]
Messikh, Nabil [Auteur]
Faculté de Technologie [Skikda]
SAYEDE, Adlane [Auteur]
UCCS Équipe Couches Minces & Nanomatériaux
Mouffok, Benali [Auteur]
جامعة جيلالي اليابس [سيدي بلعباس، الجزائر] = Université Djillali Liabès [Sidi Bel Abbès, Algérie] = Djillali Liabes University [Sidi Bel Abbès, Algeria] [UDL]

Journal title :

Macroheterocycles

Abbreviated title :

MHC

Volume number :

14

Pages :

164-170

Publication date :

2021

ISSN :

19989539

HAL domain(s) :

Chimie/Chimie inorganique

English abstract : [en]

The complexation process between benzo[a]pyrene (BaP) and γ-cyclodextrin (γ-CD) was computationally studied using DFT methodology. Several initial configurations of the interaction of BaP with γ-CD were explored to determine ...
Show more >The complexation process between benzo[a]pyrene (BaP) and γ-cyclodextrin (γ-CD) was computationally studied using DFT methodology. Several initial configurations of the interaction of BaP with γ-CD were explored to determine the most stable inclusion complex. According to the calculated complexation energies, the BaP/γ-CD complex is found to be the most favorable energetically when the BaP guest is totally entrapped into γ-CD cavity. The inclusion process involving the encapsulation of two guests BaP in the cavity of γ-CD is also thermodynamically favored. Van der Waals interactions play a determinant role in stabilizing BaP/γ-CD and 2BaP/γ-CD complexes.Show less >

Language :

Anglais

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

CNRS
Centrale Lille
ENSCL
Univ. Artois
Université de Lille

Collections :

• Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181

Research team(s) :

Couches minces & nanomatériaux (CMNM)

Submission date :

2022-03-24T09:03:04Z
2024-02-06T17:56:45Z