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dc.contributor.authorChaviara, A. T.en
dc.contributor.authorTsipis, A. C.en
dc.contributor.authorCox, P. J.en
dc.contributor.authorBolos, C. A.en
dc.rightsDefault Licence-
dc.subjectdensity functional calculationsen
dc.subjectn ligandsen
dc.subjectquaternary ammonium polyhalidesen
dc.subjectcopper(ii) complexesen
dc.subjectbenzyltrimethylammonium tribromideen
dc.subjectresponse theoryen
dc.titleSynthesis, structural characterization, and density functional study of homo- and heteropolyhalide complexes of Cu-II with dien and dpta ligands: Crystal structure of [bis(3-aminopropyl)amine](bromo)(diiodobromo)copper(II)en
heal.type.enJournal articleen
heal.type.elΆρθρο Περιοδικούel
heal.identifier.primaryDOI 10.1002/ejic.200500146-
heal.identifier.secondary<Go to ISI>://000231995500013-
heal.recordProviderΠανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείαςel
heal.abstractPolyhalide mononuclear [CuX(L)(XY2)] and dinuclear [{CuX(L)}(2)(mu-XY2X)] C-II complexes [L = diethylenetriamine (dien) or dipropylenetriamine (dpta); X = Cl, Br and Y = Br, I} have been obtained by treating the precursor [CuX2(L)] complexes with Br-2 or I-2 in 1:1 and 2:1 molar ratios. The new homo- and heteropolyhalide Cu-II complexes, either mononuclear or dinuclear, were predicted to be five-coordinate Cu-II complexes exhibiting a distorted square-pyramidal configuration. DFT calculations at the B3LYP level of theory provided a satisfactory description of the structures of all complexes, while the distorted square-pyramidal structure of a representative complex, namely [CuBr(dpta)(BrI2)], was further substantiated by a single-crystal X-ray diffraction study. In the square-pyramidal structure of [CuBr(dpta)(BrI2), the basal plane of the pyramid involves three Cu-N contacts [1.990(7), 2.065(7), and 1.989(7) angstrom] from dpta and the Br(1) atom, while Br(2), which participates in the formation of the terminal [BrI2](-) ligand, occupies the apical position. The Cu-Br(1) and Cu-Br(2) bond lengths were found to be 2.5797(14) angstrom (terminal) and 2.735(14) angstrom (bridging), respectively, while the Br1-Cu-Br2 bond angle is 98.83(5)degrees. The terminal [BrI2](-) ligand is almost linear [Br-I-I bond angle of 174.48(3)degrees]. DFT calculations, spectroscopic measurements, including far-IR and EPR studies, and magnetic measurements of the dinuclear complexes predict that the bridging tetrabalide XY2X moiety adopts a linear configuration as well. The bonding, electronic, and related properties of the complexes are also discussed in the framework of density functional theory. ((c) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005).en
heal.journalNameEuropean Journal of Inorganic Chemistryen
heal.journalTypepeer reviewed-
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