Host-guest inclusion complex of β-cyclodextrin and 4,4′-(1,4-phenylenediisopropylidene)bisaniline: Spectral, structural and molecular modeling studies

The Host-Guest inclusion complex of beta-Cyclodextrin (beta-CD) and 4,4'-(1,4-phenylenediisopropylidene) bisaniline (PDB) was prepared in solid and solution state and characterized by UV-Visible, Fluorescence, FT-IR, Time resolved fluorescence spectroscopy, DSC, SEM, AFM, XRD and Molecular modeling approach. These studies were adopted to approve the formation of PDB: beta-CD inclusion complex. Job's plot and Benesi-Hildebrand plot obtained by using UV and Fluorescence spectral readings confirmed the 1:2 PDB: beta-CD complex formation.. FT-IR study revealed that aromatic rings of PDB are partially encapsulated in to the beta-CD cavity. The interaction between PDB and beta-CD is shown by enhancement of thermal stability of PDB after the complexation. AFM and SEM analysis were also confirmed inclusion complex formation in solid state. Molecular docking study revealed the fact that 1:2 inclusion complex possesses a good molecular shape complementarity score for its most probable structure. (C) 2020 Elsevier B.V. All rights reserved.