Spectroscopic, Computational, and Biological Evaluation of the β‐Cyclodextrin and Antioxidant DMPD Inclusion Complex

Abstract The formation of an inclusion complex occurs when the polar segment of the N,N‐Dimethyl‐p‐phenylenediaminedihydrochloride (DMPD) molecule is encapsulated within the hydrophobic cavity of β‐Cyclodextrin. After the complex was synthesized in an aqueous environment, several spectroscopic methods were used to study it, revealing how the DMPD‐β‐CD inclusion complex was formed. This inclusion phenomenon is further elucidated through 1 H‐NMR, MASS, Fluorescence, FT‐IR, SEM imaging, along with DFT and Docking techniques. The establishment of the inclusion complex is attributed to H‐bonding interactions, hydrophobic effects, structural influences, and electrostatic forces.