Article ID Journal Published Year Pages File Type
1410425 Journal of Molecular Structure 2009 5 Pages PDF
Abstract
The mononuclear chromium(III) complex containing quadridentate ligand ethylenediamine-N,N′-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)]− system can be explained by steric effects. Density functional theory (DFT) was applied to describe the magnetic couplings in [Cr2(edda)2(μ-pzdc)]−.
Related Topics
Physical Sciences and Engineering Chemistry Organic Chemistry
Authors
, , , , ,