Synthesis, crystal structures, Hirshfeld surface analysis, theoretical insight and molecular docking studies of dinuclear and triply bridged Cu(II) carboxylate complexes with 2,2′-bipyridine or 1,10-phenanthroline

Two new complexes, namely [Cu2(mu-2-nitrobenzoate)2(bpy)2(Cl)2]H2O (1) and [Cu2(mu-acetato)(phen)2(mu-OH) (mu-H2O](BF4)2 (2), where bpy = 2,2 '-bipyridine and phen = 1,10-phenanthroline, were synthesized and structurally characterized by single crystal X-ray diffraction. Complex 1 crystallized in the monoclinic crystal system with the space group P 21/n, while complex 2 crystallized in the orthorhombic crystal system with the space group P212121. Compounds 1 and 2 display distorted square pyramidal coordination geometries, which are related to CuN2O2O' and CuN2O2Cl chromophores. Hirshfeld analyses were carried out to observe the different contacts in the crystal structures. It was confirmed that van der Waals forces were behind the stacking of the molecules in the crystal lattice. Density Functional Theory (DFT) was used to understand the electronic structures of the two complexes and docking studies were carried out to examine how the complexes interacted with proteins involved in bacterial infection and with DNA.