Mixed-ligand complexes of copper(<scp>ii</scp>) with thienoyltrifluoroacetonate and nitrogen containing ligands: synthesis, structures, antimicrobial activity, cytotoxicity, Hirshfeld surface analysis and DFT studies
Helen Oluwatola Omoregie, Oluwakemi A. Oloba‐Whenu, Olawale J. Olowu, T.M. Fasina, Alexandra Friedrich, Martin Haehnel, Todd B. Marder
Abstract
] being the least toxic of the compounds. Molecular geometries of the complexes were optimized at the PBE1PBE/def2SVP and PBE1PBE/6-311g(d,p) level of theory and the results were compared with the single-crystal X-ray diffraction data. Electronic properties such as HOMO, LUMO, HOMO-LUMO gaps and global reactivity descriptors are reported at the PBE1PBE/6-311g(d,p) level of theory. Hirshfeld surface analysis was carried out to investigate the cooperative non-covalent supramolecular interactions within the various complexes.
Topics & Concepts
ChemistryCytotoxicityAntimicrobialCopperLigand (biochemistry)NitrogenCombinatorial chemistryStereochemistryBiochemistryOrganic chemistryIn vitroReceptorMetal complexes synthesis and propertiesCrystal structures of chemical compoundsOrganometallic Compounds Synthesis and Characterization