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Their respective dinuclear iodide bridged copper(I) complexes [Cu<jats:sub>2<\/jats:sub>(\u00b5\u2010I)<jats:sub>2<\/jats:sub>(mes\u2010BIAN\u20105\u2010NO<jats:sub>2<\/jats:sub>)<jats:sub>2<\/jats:sub>], <jats:bold>3<\/jats:bold> and [Cu<jats:sub>2<\/jats:sub>(\u00b5\u2010I)<jats:sub>2<\/jats:sub>(mes\u2010BIAN\u20104\u2010NO<jats:sub>2<\/jats:sub>)<jats:sub>2<\/jats:sub>]<jats:sub>,<\/jats:sub> <jats:bold>4<\/jats:bold>, were obtained in good yields by treatment with an equimolar amount of CuI. All compounds were characterized by elemental analysis, single\u2010crystal X\u2010ray diffraction, <jats:sup>1<\/jats:sup>H\u2010NMR,<jats:sup> 13<\/jats:sup>C\u2010NMR, FTIR, UV\/Vis spectroscopy. DFT calculations helped to understand the different molecular structure observed in the crystals of <jats:bold>3<\/jats:bold> and <jats:bold>4<\/jats:bold> and the determining role of packing forces. TDDFT revealed that the absorption bands in the visible were essentially MLCT (Metal to Ligand Charge Transfer), with some n\u2192\u03c0* character (intra ligand). The shift to the red compared to the spectrum of the Cu(I) complex analogue without the NO<jats:sub>2<\/jats:sub> group, [Cu<jats:sub>2<\/jats:sub>(\u00b5\u2010I)<jats:sub>2<\/jats:sub>](mes\u2010BIAN)<jats:sub>2<\/jats:sub>], <jats:bold>6<\/jats:bold>, could be explained by the stabilization of the ligand unoccupied \u03c0* orbitals in the presence of NO<jats:sub>2<\/jats:sub>.<\/jats:p>","DOI":"10.1002\/ejic.202000423","type":"journal-article","created":{"date-parts":[[2020,6,27]],"date-time":"2020-06-27T15:49:50Z","timestamp":1593272990000},"page":"2900-2911","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Synthesis, Crystal Structure, and DFT Study of Two New Dinuclear Copper(I) Complexes Bearing Ar\u2010BIAN Ligands Functionalized with NO<sub>2<\/sub> Groups"],"prefix":"10.1002","volume":"2020","author":[{"given":"Mani","family":"Outis","sequence":"first","affiliation":[{"name":"LAQV REQUIMTE Universidade Nova de Lisboa  2829\u2013516 Caparica Portugal"}]},{"given":"Vitor","family":"Rosa","sequence":"additional","affiliation":[{"name":"LAQV REQUIMTE Universidade Nova de Lisboa  2829\u2013516 Caparica Portugal"}]},{"given":"C\u00e9sar A. 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