title: Synthesis, spectroscopic studies, molecular modeling and antimicrobial activity of binuclear Co(II) and Cu(II) complexes of 4,6-diacetylresorcinol.
abstract: Reactions of 4,6-diacetylresorcinol with different cobalt(II) and copper(II) salts viz., OAc(-), Cl(-), NO3(-) and SO4(2-), yielded a new series of binuclear metal complexes. Reactions of the ligand with these metal ions in the presence of a secondary ligand (L') [O,O-donor; acetylacetone, N,O-donor; 8-hydroxyquinoline or N,N-donor; 1,10-phenanthroline and N,N,N',N'-tetramethylethylenediamine] in 1:2:2 (L:M:L') molar ratio yielded mixed-ligand complexes with different molar ratios. The metal complexes were characterized by elemental and thermal analyses, IR, electronic, ESR and mass spectra as well as conductivity and magnetic susceptibility measurements. The analytical and spectroscopic data suggested that the H2L ligand behaves as a neutral, monobasic or dibasic tetradentate ligand, depending on the type of the anion and secondary ligand used, through the two phenolic and two carbonyl groups. Electronic spectra, magnetic and conductivity measurements showed that all complexes are octahedral with non-electrolytic nature. The profile of ESR spectra of copper(II) complexes suggested the octahedral geometry and the spin Hamiltonian parameters of the complexes were calculated and discussed. Molecular orbital calculations were performed for metal complexes using Hyperchem 7.52 program on the bases of PM3 level and the results correlated with the experimental data. The free ligand and some of its metal complexes showed antimicrobial activity towards some of Gram-positive and Gram-negative bacteria, yeast (Candida albicans) and fungus (Aspergillus fumigatus).
authors.affiliation: Department of Chemistry, Faculty of Education, Ain Shams University, Roxy, Cairo 11341, Egypt. magdy_shebl@hotmail.com
authors.forename: Magdy
authors.initials: M
authors.lastname: Shebl
authors.forename: Saied M E
authors.initials: SM
authors.lastname: Khalil
authors.forename: A
authors.initials: A
authors.lastname: Taha
authors.forename: M A N
authors.initials: MA
authors.lastname: Mahdi
mesh_terms: D000890:Anti-Infective Agents / Q000494:pharmacology*; D001419:Bacteria / Q000187:drug effects; D003035:Cobalt / Q000494:pharmacology*; D056831:Coordination Complexes / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology; D003300:Copper / Q000494:pharmacology*; D004553:Electric Conductivity; D004578:Electron Spin Resonance Spectroscopy; D004583:Electrons; D005658:Fungi / Q000187:drug effects; D008024:Ligands; D013058:Mass Spectrometry; D008826:Microbial Sensitivity Tests; D008958:Models, Molecular; D012118:Resorcinols / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology*; D013055:Spectrophotometry, Infrared; D013696:Temperature; D013816:Thermodynamics; D013818:Thermogravimetry
chemical_list: C526645:4,6-diacetylresorcinol; D000890:Anti-Infective Agents; D056831:Coordination Complexes; D008024:Ligands; D012118:Resorcinols; D003035:Cobalt; D003300:Copper
keywords: 4,6-Diacetylresorcinol; Antimicrobial activity; Binuclear complexes; ESR spectra; Mixed-ligand complexes; Molecular modeling