Synthesis, crystal structure, DFT computation and bioactivity measurements of copper(II) polypyridyl complexes. (28th January 2016)

• Record Type: Journal Article
• Authors: Patel, Ram N.; Singh, Yogendra Pratap; Singh, Yogendra; Butcher, Raymond J.
• Is Part Of: Polyhedron. Volume 104(2016)
• Page Start: 116
• Page End: 126
• Publication Date: 2016-01-28
• Subjects: Supramolecular Cu(II) complexes -- UV–Vis -- CV spectra -- TD-DFT calculations -- Superoxide dismutase (SOD) activity; Chemistry, Inorganic -- Periodicals; Chimie inorganique -- Périodiques; Organometaalverbindingen; Anorganische chemie; 546.05
• DOI: 10.1016/j.poly.2015.11.042
• Languages: English
• ISSNs: 0277-5387

Abstract

Graphical abstract: The two new copper(II) complexes with polypyridyl ligands, [Cu(phen)2 (H2 O)](ClO4 )2 1 and [Cu(bipy)2 (NO3 )]ClO4 2, have been synthesized and characterized. The structure of1 and2 were determined by single crystal X-ray crystallography. Both complexes1 and2 show a distorted trigonal bipyramidal (DTBP) geometry around the copper(II) metal center. Abstract: Two new copper(II) complexes with polypyridyl ligands, [Cu(phen)2 (H2 O)](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 of1 and2 were determined by single crystal X-ray crystallography. Both complexes1 and2 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.