title: X-ray and DFT studies of a mono- and binuclear copper(II) ionic compound containing a Schiff base.
abstract: In the structure of trans-bis(ethanol-κO)tetrakis(1H-imidazole-κN(3))copper(II) bis[μ-N-(2-oxidobenzylidene)-D,L-glutamato]-κ(4)O(1),N,O(2'):O(2');κ(4)O(2'):O(1),N,O(2')-bis[(1H-imidazole-κN(3))cuprate(II)], [Cu(C(3)H(4)N(2))(4)(C(2)H(6)O)(2)][Cu(2)(C(15)H(14)N(3)O(5))(2)], both ions are located on centres of inversion. The cation is mononuclear, showing a distorted octahedral coordination, while the anion is a binuclear centrosymmetric dimer with a square-pyramidal copper(II) coordination. An extensive three-dimensional hydrogen-bonding network is formed between the ions. According to B3LYP/6-31G* calculations, the two equivalent components of the anion are in doublet states (spin density located mostly on Cu(II) ions) and are coupled as a triplet, with only marginal preference over an open-shell singlet.
authors.affiliation: Environmental Inorganic Chemistry, Department of Chemical and Biological Engineering, Chalmers University of Technology, SE-41296 Göteborg, Sweden. langer@chalmers.se
authors.forename: Vratislav
authors.initials: V
authors.lastname: Langer
authors.forename: Pavol
authors.initials: P
authors.lastname: Mach
authors.forename: Dalma
authors.initials: D
authors.lastname: Gyepesová
authors.forename: Lucia
authors.initials: L
authors.lastname: Andrezálová
authors.forename: Mária
authors.initials: M
authors.lastname: Kohútová
mesh_terms: D003300:Copper / Q000737:chemistry*; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D007477:Ions / Q000737:chemistry*; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000737:chemistry*; D012545:Schiff Bases / Q000737:chemistry*
chemical_list: D007477:Ions; D009942:Organometallic Compounds; D012545:Schiff Bases; D003300:Copper