Spectral and electrochemical study of host–guest inclusion complex between 2,4-dinitrophenol and β-cyclodextrin

The formation of host–guest inclusion complex of 2,4-dinitrophenol (2,4-DNP) with nano-hydrophobic cavity of β-cyclodextrin (β-CD) in solution phase was studied by UV–visible spectrophotometer and electrochemical method (cyclic voltammetry, CV). The prototropic behaviors of 2,4-DNP with and without β-CD and the ground state acidity constant (pKa) of host–guest inclusion complex (2,4-DNP–β-CD) were studied. The binding constant of inclusion complex at 303 K was calculated using Benesi–Hildebrand plot and thermodynamic parameter (ΔG) was also calculated. The solid inclusion complex formation between β-CD and 2,4-DNP was confirmed by 1H NMR, FT-IR, XRD and SEM analysis. A schematic representation of this inclusion process is proposed by molecular docking studies using PatchDock server.

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► Photophysical and electrochemical studies play a major role in the host–guest inclusion complex process.
► The binding constants and thermodynamic parameters were calculated.
► Solid complex characterized by 1H NMR, FT-IR, XRD and SEM techniques.
► The structure of inclusion complex proposed by molecular docking study.