title: New asymmetric heptaaza Schiff base macrocyclic complex of Mn(II): Crystal structure, biological and DFT studies.
abstract: A new asymmetric heptaaza Schiff base macrocyclic bis(pendant donor) manganese(II) complex, [MnL(1)](ClO(4))(2).CH(3)CN (1), has been prepared and characterized by X-ray diffraction and spectroscopic methods. The antimicrobial activity of 1 and a series of its familiar symmetric heptaaza [15]pydieneN(5), [16]pydieneN(5), and [17]pydieneN(5)-based bis-(2-aminoethyl) pendant armed Schiff base macrocyclic complexes of Mn(II) were tested against Escherichia coli, Staphylococcus aureus and Candida albicans. The results showed that the symmetric heptaaza [16]pydieneN(5), and [17]pydieneN(5)-based Schiff base macrocyclic complexes of Mn(II) had remarkable inhibition zone on the culture of S. aureus and E. coli as compared with standard drugs. The optimized geometry of the prepared complex has been obtained from density functional method, DFT, using B3LYP/6-31G* basis set.
authors.affiliation: Department of Chemistry, Arak University, Arak 38156, Iran. h-khanmohammadi@araku.ac.ir
authors.forename: Hamid
authors.initials: H
authors.lastname: Khanmohammadi
authors.forename: Saeid
authors.initials: S
authors.lastname: Amani
authors.forename: Mohammad H
authors.initials: MH
authors.lastname: Abnosi
authors.forename: Hamid R
authors.initials: HR
authors.lastname: Khavasi
mesh_terms: D000890:Anti-Infective Agents / Q000737:chemistry / Q000494:pharmacology; D002176:Candida albicans / Q000187:drug effects; D018360:Crystallography, X-Ray; D004926:Escherichia coli / Q000187:drug effects; D008345:Manganese / Q000737:chemistry* / Q000494:pharmacology; D008826:Microbial Sensitivity Tests; D008969:Molecular Sequence Data; D015394:Molecular Structure; D012545:Schiff Bases / Q000737:chemistry* / Q000494:pharmacology; D013057:Spectrum Analysis / Q000379:methods; D013211:Staphylococcus aureus / Q000187:drug effects
chemical_list: D000890:Anti-Infective Agents; D012545:Schiff Bases; D008345:Manganese