Evaluation of the molecular inclusion process of β-hexachlorocyclohexane in cyclodextrins.

ABSTRACT: The present work aimed to study the guest-host complexes of β-hexachlorocyclohexane (β-HCH), a pesticide with high environmental stability that can cause severe health problems, with the most common cyclodextrins (α-, β-, and γ-CDs). The formation reactions of these molecular inclusion complexes were addressed in this research. The multiple minima hypersurface methodology, quantum calculations based on density functional theory and a topological exploration of the electron density based on the quantum theory of atoms in molecules approach were used to characterize the interaction spaces of the pollutant with the three CDs. Additionally, charge distribution, charge transfer and dual descriptor analyses were employed to elucidate the driving forces involved in the formation of these molecula

SUBMITTER: Ferino-Perez A 

PROVIDER: S-EPMC9070783 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature