Structures, Characterization and DFT Studies of Four Novel Nickel Phenanthroline Complexes

Four Ni–phen complexes were prepared and characterized by FTIR thermal analysis. The X-ray structure determination shows that the geometry around NiII ions in 1, [Ni(phen)2(H2O)(ONO2)](NO3); 2, [Ni(phen)2(H2O)Cl]Cl; 3, [Ni(phen)(CH3CN)(ONO2)(O2NO)] 4, [Ni(phen)3](NO3)2.H2O.C2H5OH is considerably distorted octahedral. coordination core geometries 3 4 are NiN4O2, NiN4OCl, NiN3O3 NiN6, respectively. crystal packing supramolecularity analysis of reveal importance aryl∙∙∙aryl interactions, both offset face-to-face (OFF) edge-to-face (EF) motifs dominant. Hydrogen bonding interactions these structures reinforce interactions. proved M-N M-Cl as well presence nitro groups complexes, while revealed loss water, chloro occurred before degradation phenanthroline ligand complexes. DFT study indicates a strong correlation exists among theoretical experimentally determined geometric parameters with octahedral geometry. charge density HOMO localized on metal halogen bond nitrate group (NO3−), whereas LUMO cloud mainly distributed phen ring, which electroactive nature ring.