4,4,4-Trifluoro-1-(thiophen-2-yl)butane-1,3-dione nickel(II) complex: Synthesis, structure, quantum chemical and DNA binding studies

Solvent induced Ni(II) complex was synthesized and crystallized by slow evaporation method. The complex crystals were characterized by FTIR, SEM, EDX and TGA. The molecular structure with slightly distorted octahedral NiO6 polyhedra is revealed by the single crystal X-ray structural analysis. Intermolecular hydrogen bond and short interactions leads to the formation of supramolecular ring motif R-2(2)(8) and R(9) which plays a major role in the molecular stability. Hirshfeld surface analysis was carried out to validate the intermolecular interactions and energy framework calculations were estimated the interaction energies and their topologies. The coordinates of solvent induced nickel complex were optimized with density functional theory and the structural parameters were compared with experimental XRD data. Further DNA interaction (salmon sperm DNA) with metal complex was studied using UV-visible spectroscopic method, which is evidenced by the molecular docking studies. (C) 2019 Elsevier B.V. All rights reserved.