Analysis of Molecular Properties of a Biologically Active Heterotetranuclear [–] 4,4'-Bipy-Salamo-Constructed Complex Using Experimental Results and DFT Approaches

Independent self-assembled salamo-based heterotetranuclear [ – ] complex, [{Zn( L )Eu(NO 3 ) 3 } 2 (4,4'-bipy)]⋅2CH 3 OH, constructed from an asymmetric salamo-based bisoxime ligand 6-methoxy-6'-ethoxy-2,2'-[ethylenedioxybis(azinomethyl)]diphenol (H 2 L ), was synthesized and validated by single crystal X-ray diffraction analysis, elemental analysis, infrared spectroscopy and UV–Vis absorption spectroscopy. X-ray diffraction analysis revealed that the Zn(II) atoms were five-coordinated, adopting a distorted square pyramidal geometry, and the Eu(III) atoms were ten-coordinated, forming a twisted bicapped square antiprismatic geometry. In addition, an infinite three-dimensional supramolecular structure was formed via intermolecular hydrogen bond interactions. Meanwhile, the structure of the [ – ] complex was additionally calculated by the DFT method, its fluorescent and antibacterial properties were also investigated and discussed.