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Theoretical studies of interactions in cyprodinil-α-cyclodextrin and cyprodinil-β-cyclodextrin systems

Hołaj-Krzak Jakub T.

Journal of Water and Land Development

2023

no. 57

9--20

The paper presents the results of theoretical calculations in terms of the G4MP2 composite method for cyprodinil-α-cyclodextrin (C0@α-CD) and cyprodinil-β-cyclodextrin (C0@β-CD) systems. Studies also covered analogous systems consisting of the anion (C-) and the cation (C+) of cyprodinil. The geometries of the cyprodinil molecule and ions were optimized on the basis of the DFT theory, using hybrid (B3LYP, PBE0), pure (B97-D) and “meta” (M06-2X) GGA functionals for selected Pople basis sets [6-311++G(d,p), 6-311++G(2d,p), 6-311++G(2d,2p)] and Dunning basis set (aug-cc-pVDZ). The research results suggest that the affinity of “guest” molecules for “hosts” is relatively low. Theoretical studies of the “guest-host” systems allow to predict the properties of the designed preparations.