X-ray and DFT studies of a mono- and binuclear copper(II) ionic compound containing a Schiff base
Journal article, 2012

In the structure of trans-bis(ethanol-kappa O) tetrakis(1H-imidazole-kappa N-3)copper(II) bis[mu-N-(2-oxidobenzylidene)-D,L-glutamato]-kappa O-4(1),N,O-2':O-2';kappa O-4(2)':O-1,N,O-2'-bis[(1H-imidazole-kappa N-3)cuprate(II)], [Cu(C3H4N2)(4)(C2H6O)(2)][Cu-2(C15H14N3O5)(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.






Vratislav Langer

Chalmers, Chemical and Biological Engineering, Environmental Inorganic Chemistry

Pavel Mach

Slovak Academy of Sciences

Dalma Gyepesova

Slovak Academy of Sciences

L. Andrezalova

Comenius University in Bratislava

M. Kohutova

Comenius University in Bratislava

Acta Crystallographica Section C: Crystal Structure Communications

0108-2701 (ISSN) 1600-5759 (eISSN)

Vol. 68 Part 11 M326-+

Subject Categories

Chemical Sciences



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