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The complete active space second\u2010order perturbation theory with localized orbitals offers not only estimates of <jats:italic>J<\/jats:italic> but also detailed information about the contributions of the molecular regions to the overall magnetism. This computational strategy is first validated for two previously reported ferromagnetic Mn<jats:sup>III<\/jats:sup>\/Mn<jats:sup>III<\/jats:sup> and antiferromagnetic Fe<jats:sup>III<\/jats:sup>\/Fe<jats:sup>III<\/jats:sup> complexes. Such calculations are extended to three new dinuclear complexes of Mn<jats:sup>IV<\/jats:sup>, Fe<jats:sup>III<\/jats:sup> and Cr<jats:sup>III<\/jats:sup> constructed with a chemically simpler ligand (H<jats:bold>L<\/jats:bold>). We provide the synthesis and structural characterization (X\u2010ray diffraction crystallography) of these three new compounds. The H<jats:bold>L<\/jats:bold> ligand exhibits little electronic influence over the <jats:italic>J<\/jats:italic> value, but it directs the magnetic properties of the compound by conditioning the relative arrangement of the metal centres.<\/jats:p>","DOI":"10.1002\/ejic.201402084","type":"journal-article","created":{"date-parts":[[2014,4,23]],"date-time":"2014-04-23T05:28:39Z","timestamp":1398230919000},"page":"2552-2560","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Probing the Influence of the Ligands on the Magnetism of Dinuclear Manganese, Iron, and Chromium Complexes Supported by Aroylhydrazone"],"prefix":"10.1002","volume":"2014","author":[{"given":"Alex","family":"Domingo","sequence":"first","affiliation":[]},{"given":"David","family":"Specklin","sequence":"additional","affiliation":[]},{"given":"Vitor","family":"Rosa","sequence":"additional","affiliation":[]},{"given":"Samir","family":"Mameri","sequence":"additional","affiliation":[]},{"given":"Vincent","family":"Robert","sequence":"additional","affiliation":[]},{"given":"Richard","family":"Welter","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2014,4,23]]},"reference":[{"key":"e_1_2_6_1_2","unstructured":"\u00a0"},{"volume-title":"Introduction to Ligand Field Theory","year":"1962","author":"Ballhausen C. 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