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

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...

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Autors principals:	Ahlem Benmerabet, Abdelaziz Bouhadiba, Youghourta Belhocine, Seyfeddine Rahali, Najoua Sbei, Mahamadou Seydou, Ihsene Boucheriha, Imane Omeiri, Ibtissem Meriem Assaba
Format:	Artigo
Idioma:	Inglês
Publicat:	MDPI AG 2023-12-01
Col·lecció:	Atoms
Matèries:	β-cyclodextrin hydroxypropyl-β-cyclodextrin trichloroethylene non-covalent interactions density functional theory Monte Carlo simulations
Accés en línia:	https://www.mdpi.com/2218-2004/11/12/153
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