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 Cu-II 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 6 = d(long)(Cu-N) - d(short)(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. ((c) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007).