Novel copper (II) and zinc (II) complexes with enrofloxacin and oxolinic acid: synthesis, characterization, Hirshfeld surface and DFT/CAM-B3LYPD3BJ studies: NBO, QTAIM and RDG analysis

Journal of Molecular Structure(2023)

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摘要
•The synthesised complexes were studied experimentally and by molecular modelling.•The combination of the D3BJ term with the functional CAM-B3LYP improved the prediction of non-covalent bond lengths•Important findings on the complexes properties were obtained using MEP, NBO, DOS and QTAIM analyses•The non covalent interactions in the complexes were visualized in two and three-dimensional spaces with RDG approach.
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关键词
Enrofloxacin,oxolinic acid,metallic complexes,DFT
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