@ARTICLE{Hołaj-Krzak_Jakub_T._Theoretical_2023,
 author={Hołaj-Krzak, Jakub T.},
 number={No 57},
 pages={9-20},
 journal={Journal of Water and Land Development},
 howpublished={online},
 year={2023},
 publisher={Polish Academy of Sciences; Institute of Technology and Life Sciences - National Research Institute},
 abstract={The paper presents the results of theoretical calculations in terms of the G4MP2 composite method for cyprodinil–α-cyclodextrin (C 0@α-CD) and cyprodinil–β-cyclodextrin (C 0@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.},
 type={Article},
 title={Theoretical studies of interactions in cyprodinil–α-cyclodextrin and cyprodinil–β-cyclodextrin systems},
 URL={http://journals.pan.pl/Content/127179/PDF/2023-02-JWLD-02.pdf},
 doi={10.24425/jwld.2023.145331},
 keywords={α-cyclodextrin, β-cyclodextrin, cyprodinil, hydrogen bonds, inclusion complexes, theoretical calculations},
}