article · Russian Journal of General Chemistry
This research explores the molecular encapsulation of the herbicide diuron using beta-cyclodextrin through theoretical and computational modelling. Working at a one-to-one ratio, the structure, geometry, and stability energies of the host-guest inclusion complex were evaluated in both vacuum and aqueous conditions. Density functional theory using the B97-3C method established the structural forms and stability metrics, whilst specific configurations were determined with nuclear magnetic resonance spectroscopy. Analysis of the bonds indicated that standard hydrogen bonding and Van der Waals forces play critical roles in forming and stabilising the complex. Furthermore, the electronic absorption and emission energies of the complex were assessed by calculating the energy gap between the highest occupied and lowest unoccupied molecular orbitals.
Understanding how agricultural chemicals interact with carrier molecules at the atomic scale is vital for developing better formulations. By clarifying how beta-cyclodextrin encapsulates the herbicide diuron, this research provides fundamental insight into the structural stability and chemical forces governing these complexes, which can assist future molecular design.
The abstract does not indicate an application pathway, as it focuses strictly on theoretical and computational analyses of the inclusion complex at an early research stage without detailing downstream use cases or commercial beneficiaries.
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Abstract 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).
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DOI: 10.1134/s1070363225605563
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