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

Vratislav Langer (Institutionen för kemi- och bioteknik, Oorganisk miljökemi) ; P. Mach ; D. Gyepesova ; L. Andrezalova ; M. Kohutova
Acta Crystallographica Section C - Crystal Structure Communications (0108-2701). Vol. 68 (2012), Part 11, p. M326-+.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: complexes, monohydrate, crystal, solvate



Denna post skapades 2012-11-29. Senast ändrad 2012-11-30.
CPL Pubid: 166822

 

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Institutioner (Chalmers)

Institutionen för kemi- och bioteknik, Oorganisk miljökemi (2005-2014)

Ämnesområden

Kemi

Chalmers infrastruktur