X-ray and DFT studies of a mono- and binuclear copper(II) ionic compound containing a Schiff base
Artikel i vetenskaplig tidskrift, 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.

solvate

complexes

monohydrate

crystal

Författare

Vratislav Langer

Chalmers, Kemi- och bioteknik, Oorganisk miljökemi

Pavel Mach

Slovak Academy of Sciences

Dalma Gyepesova

Slovak Academy of Sciences

L. Andrezalova

Univerzita Komenskeho v Bratislave

M. Kohutova

Univerzita Komenskeho v Bratislave

Acta Crystallographica Section C: Crystal Structure Communications

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

Vol. 68 M326-+

Ämneskategorier

Kemi

DOI

10.1107/S010827011204276X