Synthesis, crystal structure, Hirshfeld surface analysis, DFT computations and protein binding efficiency of a 1-D Ni(II) chain derived from a tridentate Schiff base ligand

A new Ni(II)-azido 1-D coordination polymer, [Ni2L2(mu 1,1-N3)(mu 1,3-N3)]n, was obtained through reaction of 1-[(3-dimethylamino-propylimino)-methyl]-naphthalen-2-ol (HL) and the perchlorate salt of nickel(II) in the presence of pseudohalide azide. X-ray crystallography and spectroscopic experiments (IR and UV-Vis) were used to describe this coordination polymer (CP). Single crystal X-ray studies revealed that the CP is a one-dimensional chain of Ni(II) in which the neighboring dimeric units (triply bridged by di-mu 2-phenoxidoand mu 1,1-N3) are further connected by mu 1,3-azido bridges in a zig-zag fashion. The cooperative participation of N<middle dot><middle dot><middle dot>H hydrogen bonding, pi<middle dot><middle dot><middle dot>pi stacking and C-H<middle dot><middle dot><middle dot>pi interactions occur during crystal packing. A 2-D supramolecular architecture with star-shaped voids results from additional C-H<middle dot><middle dot><middle dot>pi stacking interactions. Hirshfeld surface analysis was used to look at the intermolecular interactions. DFT studies were carried out to calculate the HOMO-LUMO band gap of the ligand as well as the coordination polymer. Interaction of the CP with bovine serum albumin (BSA) protein was investigated spectroscopically by absorption and fluorescence titration methods. The result showed that the CP could quench the intrinsic fluorescence of BSA. Fluorescence resonance energy transfer (FRET) studies revealed that energy transfer takes place from BSA to the CP. Cyclic voltammetry of the CP indicated an irreversible cathodic redox couple assigned to Ni(II)/Ni(I).