title: Crystal structure, DFT, spectroscopic and biological activity evaluation of analgin complexes with Co(ii), Ni(ii) and Cu(ii).
abstract: Reaction of analgin (NaL) with Co(ii), Ni(ii) and Cu(ii) salts in ethanol affords complexes of the type [ML2], which were characterized by elemental analysis, FT IR, UV-Vis, EPR, TG/DTA, magnetic susceptibility and conductance measurements. The copper(ii) complex crystallizes in the orthorhombic Pbca space group. Analgin behaves as a mono-negatively tridentate ligand via pyrazolone O, sulfonate O and tertiary amino groups. The interaction of the tertiary nitrogen with M(n+) ions is the main factor which determines the stability of complexes as revealed from natural bond orbital analysis data, where the binding energy of [ML2] decreases with an increase in the bond length of the M-N bond. Time-dependent density functional theory calculations were applied in order to realize the electronic structures and to explain the related experimental observations. The anti-bacterial activity was studied on Staphylococcus aureus and Escherichia coli. Coordination of analgin to Ni(ii) and Cu(ii) leads to a significant increase in its antibacterial activity as compared with the Co(ii) complex.
authors.affiliation: Chemistry Department, Faculty of Science, Cairo University, Gamaa Street, Giza 12613, Egypt. inorganic_am@yahoo.com mansour@sci.cu.edu.eg.
authors.forename: Ahmed M
authors.initials: AM
authors.lastname: Mansour
mesh_terms: D000900:Anti-Bacterial Agents / Q000737:chemistry / Q000494:pharmacology; D003035:Cobalt / Q000737:chemistry / Q000494:pharmacology; D056831:Coordination Complexes / Q000737:chemistry / Q000494:pharmacology; D003300:Copper / Q000737:chemistry / Q000494:pharmacology; D004177:Dipyrone / Q000737:chemistry / Q000494:pharmacology; D004926:Escherichia coli / Q000187:drug effects; D015394:Molecular Structure; D009532:Nickel / Q000737:chemistry / Q000494:pharmacology; D013053:Spectrophotometry; D013211:Staphylococcus aureus / Q000187:drug effects; D014961:X-Ray Diffraction
chemical_list: D000900:Anti-Bacterial Agents; D056831:Coordination Complexes; D003035:Cobalt; D004177:Dipyrone; D003300:Copper; D009532:Nickel