| Abstract
| - The magnetic exchange interactions in copper (II) μ2-azido bridged complexes have been studied using several density functionals and both GTO and STO basis sets. Nonorthogonality effects in the framework of the broken symmetry approach have been taken into proper account. A remarkable agreement with experimental data has been obtained using the crystallographic geometry and the new MPW1PW functional. The existence of antiferromagnetic complexes is predicted.
- The magnetic exchange interactions in copper(II) μ2-azido bridged complexes have been studied using severaldensity functionals and both GTO and STO basis sets. From a methodological point of view, we have taken intoproper account nonorthogonality effects in the framework of the broken symmetry approach. A remarkableagreement with experimental data has been obtained using the crystallographic geometry and the new MPW1PWfunctional. However, modeling of the true ligands by ammonia molecules and complete optimization of the geometryof the isolated complex significantly deteriorate the results. While this can lead to limitations on quantitativestudies, general trends and magnetostructural correlations remain very significant. These results are, furthermore,not very sensitive to technical details, like the form of the functional or the type of basis set used.
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