Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1410425 | Journal of Molecular Structure | 2009 | 5 Pages |
Abstract
The mononuclear chromium(III) complex containing quadridentate ligand ethylenediamine-N,Nâ²-diacetate (edda) and the corresponding dinuclear complex bridged by pyrazole-3,5-dicarboxylate (pzdc) are investigated by molecular mechanics calculations. Conformational analysis has been performed using the consistent force field (CFF) method, with the parameters developed previously for edta-type complexes and supplemented with new parameters for dinuclear system. These calculations indicated that many properties of [Cr2(edda)2(μ-pzdc)]â system can be explained by steric effects. Density functional theory (DFT) was applied to describe the magnetic couplings in [Cr2(edda)2(μ-pzdc)]â.
Related Topics
Physical Sciences and Engineering
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Authors
Sonja GrubiÅ¡iÄ, Maja Gruden-PavloviÄ, DuÅ¡anka D. RadanoviÄ, Marko PeriÄ, Svetozar R. NiketiÄ,