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dc.contributor.authorHadjikakou, S. K.en
dc.contributor.authorAntoniadis, C. D.en
dc.contributor.authorAslanidis, P.en
dc.contributor.authorCox, P. J.en
dc.contributor.authorTsipis, A. C.en
dc.rightsDefault Licence-
dc.subjectbridging ligandsen
dc.subjectdensity functional calculationsen
dc.subjects ligandsen
dc.subjectheterocyclic thione ligandsen
dc.subjectcopper(i) halide-complexesen
dc.subjectmolecular calculationsen
dc.subjectcu(i) complexesen
dc.titleAn exploration of the structural and bonding variability in mixed-ligand benzimidazole-2-thione(bromo)(triarylphosphane)dicopper(I) complexes with diamond-shaped Cu-2(mu-X)(2) core structuresen
heal.type.enJournal articleen
heal.type.elΆρθρο Περιοδικούel
heal.identifier.primaryDOI 10.1002/ejic.200400827-
heal.identifier.secondary<Go to ISI>://000228782300003-
heal.recordProviderΠανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείαςel
heal.abstractReaction of copper(I) bromide with benz-1,3-imidazole-2-thione (bzimtH(2)) in the presence of one equivalent of triphenylphosphane (PPh3), tri-meta-tolylphosphane (tmtp) or tri-para-tolylphosphane (tptp) in acetonitrile/methanol solvent afforded dinuclear complexes formulated as [CuBr(bzimtH(2))(PR3)](2). The new complexes were characterized by IR, UV/Vis, and H-1 NMR spectroscopy, while the crystal structures of [{CuBr(mu(2)-S-bzimtH(2))(PPh3)}(2)](0.78)[{Cu(mu 2-Br)(PPh3)(bzimtH(2))}(2)](0.22) (1), [CuBr(mu(2)-S-bzimtH(2))(tptp)](2) (2) and [CuBr(mu(2)-S-bzimtH(2))(tPtp)](2) (3) were determined by single-crystal X-ray diffraction methods. In complex 1, with spectator PPh3 ligands, the unit cell of the crystal consists of two different half-molecules, both corresponding to the formula [CuBr(bzimtH(2))(PPh3)](2). One of the two molecules (molecule A) is a symmetrical dicopper(i) complex in which the exocyclic thione S-atoms serve as bridges between the Cu-I ions. The second one (molecule B) is disordered and can be resolved into two separate entities, one mu(2)-S dicopper(I) complex, similar to molecule A (molecule B1), and another one (molecule B2) involving mu(2)-Br bridges. In contrast, in complexes 2 and 3, with spectator tmtp and tptp ligands, only the bzimtH(2)-bridged dicopper complexes are formed. Density functional calculations at the B3LYP level of theory provided a satisfactory description of the structural, bonding, electronic and related properties of all dicopper complexes exhibiting the "diamond-shaped" Cu-2(mu-X)(2) (X = S or Br) core structures and account well for their structural preferences. ((c) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005).en
heal.journalNameEuropean Journal of Inorganic Chemistryen
heal.journalTypepeer reviewed-
Appears in Collections:Άρθρα σε επιστημονικά περιοδικά ( Ανοικτά)

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