Synthesis, crystal structure, DFT computation and bioactivity measurements of copper(II) polypyridyl complexes

Two new copper(II) complexes with polypyridyl ligands, [Cu(phen)2(H2O)](ClO4)2 (1) and [Cu(bipy)2(NO3)]ClO4 (2) (phen = 1,10-phenanthroline and bipy = 2,2′-bipyridyl) have been synthesized and characterized by elemental analysis, FAB (fast atomic bombardment), magnetic measurements, electronic absorption, conductivity measurements, cyclic voltammetry (CV) and electronic paramagnetic resonance (EPR) spectroscopy. The structures of 1 and 2 were determined by single crystal X-ray crystallography. Both complexes 1 and 2 show a distorted trigonal bipyramidal (DTBP) geometry around the copper(II) metal center. The 3-D supramolecular structures of the complexes are totally guided by H-bonding. The geometries of both complexes were optimized in the singlet ground state by DFT calculations. Electronic spectra of the complexes are explained using TD-DFT calculations. The results from density functional studies have been compared with the X-ray data. Biological activities, in terms of the superoxide dismutase (SOD) copper(II) complex, have also been measured. The superoxide dismutase activity reveals that the complexes catalyze the fast disproportionation of superoxide in DMSO solution.

The two new copper(II) complexes with polypyridyl ligands, [Cu(phen)2(H2O)](ClO4)21 and [Cu(bipy)2(NO3)]ClO42, have been synthesized and characterized. The structure of 1 and 2 were determined by single crystal X-ray crystallography. Both complexes 1 and 2 show a distorted trigonal bipyramidal (DTBP) geometry around the copper(II) metal center.Figure optionsDownload as PowerPoint slide