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

• Autorzy: Hołaj-Krzak Jakub T.

Identyfikatory

DOI

10.24425/jwld.2023.145331

• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

α-cyclodextrin; β-cyclodextrin; cyprodinil; hydrogen bonds; inclusion complexes; theoretical calculations

• Wydawca: Wydawnictwo ITP
• Czasopismo: Journal of Water and Land Development
• Rocznik: 2023
• Tom: no. 57
• Strony: 9--20
• Opis fizyczny: Bibliogr. 74 poz., rys., tab.

Twórcy

autor

Hołaj-Krzak Jakub T.

• Institute of Technology and Life Sciences – National Research Institute, Falenty, 3 Hrabska Avenue, 05-090 Raszyn, Poland

• https://orcid.org/0000-0002-1288-4443

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Uwagi

Opracowanie rekordu ze środków MNiSW, umowa nr SONP/SP/546092/2022 w ramach programu "Społeczna odpowiedzialność nauki" - moduł: Popularyzacja nauki i promocja sportu (2024).