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

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2012-08, Vol.94, p.89-100
• Main Authors: Srinivasan, K., Stalin, T., Sivakumar, K.
• Format: Article
• Language: English
• Subjects: 2,4-Dinitrophenol; Inclusion complex; PatchDock server; β-Cyclodextrin
• ISSN: 1386-1425
• DOI: 10.1016/j.saa.2012.03.066

[Display omitted] ► 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. 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 303K 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.