Probing the Influence of the Ligands on the Magnetism of Dinuclear Manganese, Iron, and Chromium Complexes Supported by Aroylhydrazone
作者： Alex Domingo , David Specklin , Vitor Rosa , Samir Mameri , Vincent Robert
关键词: Ab initio quantum chemistry methods 、 Crystallography 、 Ligand 、 Ferromagnetism 、 Transition metal 、 Antiferromagnetism 、 Chemistry 、 Magnetism 、 Manganese 、 Complete active space 、 Computational chemistry
摘要: The influence of aroylhydrazone and bridging ligands on the exchange coupling constant (J) five dinuclear metal complexes is analyzed through ab initio calculations. complete active space second-order perturbation theory with localized orbitals offers not only estimates J but also detailed information about contributions molecular regions to overall magnetism. This computational strategy first validated for two previously reported ferromagnetic MnIII/MnIII antiferromagnetic FeIII/FeIII complexes. Such calculations are extended three new MnIV, FeIII CrIII constructed a chemically simpler ligand (HL). We provide synthesis structural characterization (X-ray diffraction crystallography) these compounds. HL exhibits little electronic over value, it directs magnetic properties compound by conditioning relative arrangement centres.
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