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

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

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 w...

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Bibliographic Details
Main Authors: Zoubir Kabouche, Youghourta Belhocine, Tahar Benlecheb, Ibtissem Meriem Assaba, Abdelkarim Litim, Rabab Lalalou, Asma Mechhoud
Format: Article
Language:English
Published: Uralʹskij federalʹnyj universitet imeni pervogo Prezidenta Rossii B.N. Elʹcina 2023-04-01
Series:Chimica Techno Acta
Subjects:
β-cyclodextrin
pentachlorophenol
inclusion complex
non-covalent interactions
environmental pollution
Online Access:https://journals.urfu.ru/index.php/chimtech/article/view/6611

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