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

Nadia Mesri,^a,b@ Youghourta Belhocine,^c Nabil Messikh,^c Adlane Sayede,^d and Benali Mouffok^a

^aLaboratoire Synthèse de l’Information Environnementale (LSIE), Faculté des Sciences Exactes, Université Djillali Liabès, 22000 Sidi Bel-Abbès, Algeria.

^bDépartement du TC Sciences et Techniques, Faculté des Sciences et Technologie, Université Mustapha Stambouli, 29000 Mascara, Algeria

^cDepartment of Petrochemical and Process Engineering, Faculty of Technology, 20 August 1955 University of Skikda, 21000 Skikda, Algeria

^dUMR 8181 Unité de Catalyse et de Chimie du Solide (UCCS), France

^@Corresponding author E-mail: mesri.nadia@univ-mascara.dz, a.mesri.nadia@gmail.com

DOI: 10.6060/mhc210337m

Macroheterocycles 2021 14(2) 164-170

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.

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

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