Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N′-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties

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)]−.