Shearing‐Like Distortion in Binuclear End‐to‐End CuII Azido Compounds: An Ab Initio Study of the Magnetic Interactions

The direct control of magnetic interactions in CuII azido‐bridged binuclear complexes is investigated by means of explicitly correlated ab initio calculations. It is shown that in the end‐to‐end series, the shearing‐like asymmetry parameter δ = dlong(Cu–N) – dshort(Cu–N) should be considered as an important parameter in the control of the coupling constant. A practical route that could be used to enhance the ferromagnetism of the compound is suggested in light of our calculations.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)