Advancing Molecular Encapsulation: A Computational and Molecular Dynamics Exploration of Diuron Inclusion in β-Cyclodextrin

This paper presents the results of a theoretical study on the host-guest inclusion complex involving the herbicide diuron in β-cyclodextrin. Diverse computational techniques were used to determine the complex structure, geometry, and stability energies. The analysis of the diuron/β-CD inclusion complex was performed both in a vacuum and in water in a 1 : 1 ratio. The DFT/B97-3C method was employed to determine the complex structures and calculate their stability energies. The specific configurations were determined using nuclear magnetic resonance spectroscopy. The interaction bonds were examined, revealing the presence of typical hydrogen bonds by AIM analysis. The interactions were further elucidated by applying non-covalent interactions (NCI). This suggests that the Van der Waals interactions and hydrogen bonds significantly contribute to the formation of the inclusion complex. The absorption and emission energies of the examined complex were determined by calculating the energy gap (EHOMO–ELUMO).