Effect of Water Microsolvation on the Excited-State Proton Transfer of 3-Hydroxyflavone Enclosed in γ-Cyclodextrin

Effect of Water Microsolvation on the Excited-State Proton Transfer of 3-Hydroxyflavone Enclosed in γ-Cyclodextrin

The effect of microsolvation on excited-state proton transfer (ESPT) reaction of 3-hydroxyflavone (3HF) and its inclusion complex with γ-cyclodextrin (γ-CD) was studied using computational approaches. From molecular dynamics simulations, two possible inclusion complexes formed by the chromone ring (...

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Bibliographic Details
Main Authors: Khanittha Kerdpol, Rathawat Daengngern, Chanchai Sattayanon, Supawadee Namuangruk, Thanyada Rungrotmongkol, Peter Wolschann, Nawee Kungwan, Supot Hannongbua
Format: Article
Language:English
Published: MDPI AG 2021-02-01
Series:Molecules
Subjects:
3-hydroxyflavone (3HF)
γ-cyclodextrin (γ-CD)
excited-state proton transfer (ESPT)
molecular dynamics (MD)
density functional theory (DFT)
Online Access:https://www.mdpi.com/1420-3049/26/4/843

Internet

https://www.mdpi.com/1420-3049/26/4/843

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