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

Mesri, Nadia; Belhocine, Youghourta; Messikh, Nabil; Sayede, Adlane; Mouffok, Benali

doi:10.6060/mhc210337m

Cited by 2 publications

(2 citation statements)

References 59 publications

(61 reference statements)

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“…of the TCE@HP-β-CD complex using the VMD program. The topological analysis reveals that green areas predominate on the calculated isosurfaces [58][59][60], indicating the presence of weak Van der Waals interactions, which act as attractive forces between TCE and HP-β-CD, confirming their role in stabilizing the formed complex. The IGM isosurface (isovalue 0.002 a.u.)…”

Section: Characterization Of the Non-covalent Intermolecular Interact...mentioning

confidence: 84%

DFT Investigation on the Complexation of β-Cyclodextrin and Hydroxypropyl-β-Cyclodextrin as Recognition Hosts with Trichloroethylene

Benmerabet,

Bouhadiba,

Belhocine

et al. 2023

Atoms

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In this investigation, the potential use of native β-cyclodextrin (β-CD) and hydroxypropyl-β-cyclodextrin (HP-β-CD) as encapsulating agents for trichloroethylene (TCE) was assessed. Various quantum chemical parameters, including HOMO, LUMO, and HOMO–LUMO gap, were calculated. The docking process was examined by considering different initial configurations. The complexation energies were calculated at the molecular level using DFT/BLYP-D4 and PBEh-3c calculations to gain insight into TCE encapsulation within the β-CD and HP-β-CD cavities. We used the independent gradient model (IGM) and extended charge decomposition analysis (ECDA) approaches to examine non-covalent interactions and charge transfer within TCE@β-CD and TCE@HP-β-CD complexes. The calculated thermodynamic data and complexation energies exhibited negative values for both considered complexes, indicating a favorable complexation process. Weak Van der Waals intermolecular interactions were the main driving forces in stabilizing the formed complex. Additionally, Monte Carlo simulations were conducted for a better understanding of the inclusion process. Our results provide evidence for the use of β-CD and HP-β-CD as suitable macrocyclic hosts for complexing trichloroethylene.

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Section: Characterization Of the Non-covalent Intermolecular Interact...mentioning

confidence: 84%

DFT Investigation on the Complexation of β-Cyclodextrin and Hydroxypropyl-β-Cyclodextrin as Recognition Hosts with Trichloroethylene

Benmerabet,

Bouhadiba,

Belhocine

et al. 2023

Atoms

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“…Theoretical investigations of the host-guest interactions were the subject of several studies with the aim of understanding the complexation behavior at molecular level by determining the forces involved in the stabilization of guest molecules inside the cavities of the macrocyclic hosts. For this purpose, different quantum chemical methods ranging from semi-empirical ones such as AM1, PM3, PM6 and PM7 [26][27][28] to density functional theory based approaches [29][30][31] were employed.…”

Section: Introductionmentioning

confidence: 99%

A DFT-D4 investigation of the complexation phenomenon between pentachlorophenol and β-cyclodextrin

Kabouche

Belhocine²,

Benlecheb

et al. 2023

Chim.Tech.Acta

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Density 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.

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

Cited by 2 publications

References 59 publications

DFT Investigation on the Complexation of β-Cyclodextrin and Hydroxypropyl-β-Cyclodextrin as Recognition Hosts with Trichloroethylene

DFT Investigation on the Complexation of β-Cyclodextrin and Hydroxypropyl-β-Cyclodextrin as Recognition Hosts with Trichloroethylene

A DFT-D4 investigation of the complexation phenomenon between pentachlorophenol and β-cyclodextrin

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