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

被引：21

作者：

Patel, Ram N. ^{[1
]}

Singh, Yogendra Pratap ^{[1
]}

Singh, Yogendra ^{[1
]}

Butcher, Raymond J. ^{[2
]}

机构：

[1] APS Univ, Dept Chem, Rewa 486003, MP, India

[2] Howard Univ, Dept Inorgan & Struct Chem, Washington, DC USA

来源：

POLYHEDRON | 2016年 / 104卷

关键词：

Supramolecular Cu(II) complexes; UV-Vis; CV spectra; TD-DFT calculations; Superoxide dismutase (SOD) activity; DONOR SCHIFF-BASE; DENSITY-FUNCTIONAL THEORY; MIXED-LIGAND COPPER(II); SUPEROXIDE-DISMUTASE; BIOLOGICAL-ACTIVITIES; ELECTRONIC-PROPERTIES; EXCITATION-ENERGIES; II COMPLEXES; IMIDAZOLE; 1,10-PHENANTHROLINE;

D O I：

10.1016/j.poly.2015.11.042

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

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. (C) 2015 Elsevier Ltd. All rights reserved.

引用

页码：116 / 126

页数：11

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