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The single\u2010crystal X\u2010ray structure of [Mo(\u03b7<jats:sup>3<\/jats:sup>\u2010C<jats:sub>3<\/jats:sub>H<jats:sub>5<\/jats:sub>)(CO)<jats:sub>2<\/jats:sub>(L2)Br] [L2 = {[(\u03b7<jats:sup>5<\/jats:sup>\u2010C<jats:sub>5<\/jats:sub>H<jats:sub>5<\/jats:sub>)Fe(\u03b7<jats:sup>5<\/jats:sup>\u2010C<jats:sub>5<\/jats:sub>H<jats:sub>4<\/jats:sub>CO)]<jats:sub>2<\/jats:sub>(2\u2010NH\u2010benzimidazolyl)}] shows that <jats:bold>L2<\/jats:bold> is coordinated to the <jats:italic>endo<\/jats:italic> Mo(\u03b7<jats:sup>3<\/jats:sup>\u2010C<jats:sub>3<\/jats:sub>H<jats:sub>5<\/jats:sub>)(CO)<jats:sub>2<\/jats:sub> group in a \u03ba<jats:sup>2<\/jats:sup>\u2010N,O\u2010bidentate chelating fashion whereas the Mo<jats:sup>II<\/jats:sup> centre displays a pseudooctahedral environment with Br occupying an equatorial position. Complex <jats:bold>2<\/jats:bold> was formulated as [Mo(\u03b7<jats:sup>3<\/jats:sup>\u2010C<jats:sub>3<\/jats:sub>H<jats:sub>5<\/jats:sub>)(CO)<jats:sub>2<\/jats:sub>(L1)Br] on the basis of a combination of spectroscopic data, elemental analysis, conductivity and DFT calculations. <jats:bold>L1<\/jats:bold> acts as a \u03ba<jats:sup>2<\/jats:sup>\u2010<jats:italic>N<\/jats:italic>,<jats:italic>N<\/jats:italic>\u2010bidentate ligand. In both <jats:bold>L1<\/jats:bold> and <jats:bold>L2<\/jats:bold>, the HOMOs are mainly localised on iron while the C=O bond(s) contribute to the LUMO(s) and the next highest energy orbitals are Fe\u2013allyl antibonding orbitals. When the ligands bind to Mo(\u03b7<jats:sup>3<\/jats:sup>\u2010C<jats:sub>3<\/jats:sub>H<jats:sub>5<\/jats:sub>)(CO)<jats:sub>2<\/jats:sub>Br, the greatest difference is that Mo becomes the strongest contributor to the HOMO. Electrochemical studies show that, in complex <jats:bold>2<\/jats:bold>, no electronic interaction exists between the two ferrocenyl ligands and that the first electron has been removed from the Mo<jats:sup>II<\/jats:sup>\u2010centred HOMO. (\u00a9 Wiley\u2010VCH Verlag GmbH &amp; Co. KGaA, 69451 Weinheim, Germany, 2006)<\/jats:p>","DOI":"10.1002\/ejic.200600296","type":"journal-article","created":{"date-parts":[[2006,8,10]],"date-time":"2006-08-10T11:26:16Z","timestamp":1155209176000},"page":"4096-4103","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["New Polynuclear Mo\u2013Fe Complexes with Ferrocenylamidobenzimidazole Ligands"],"prefix":"10.1002","volume":"2006","author":[{"given":"Paulo N.","family":"Martinho","sequence":"first","affiliation":[]},{"given":"Susana","family":"Quintal","sequence":"additional","affiliation":[]},{"given":"Paulo J.","family":"Costa","sequence":"additional","affiliation":[]},{"given":"Serena","family":"Losi","sequence":"additional","affiliation":[]},{"given":"Vitor","family":"F\u00e9lix","sequence":"additional","affiliation":[]},{"given":"M. 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