Please use this identifier to cite or link to this item: https://olympias.lib.uoi.gr/jspui/handle/123456789/9257
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dc.contributor.authorAslanidis, P.en
dc.contributor.authorCox, P. J.en
dc.contributor.authorTsipis, A. C.en
dc.date.accessioned2015-11-24T16:47:55Z-
dc.date.available2015-11-24T16:47:55Z-
dc.identifier.issn1477-9226-
dc.identifier.urihttps://olympias.lib.uoi.gr/jspui/handle/123456789/9257-
dc.rightsDefault Licence-
dc.subjectcu-i complexesen
dc.subjectdensity-functional-theoryen
dc.subjectphotophysical propertiesen
dc.subjectcoordination-compoundsen
dc.subjectadjustable-parametersen
dc.subjectemission propertiesen
dc.subjectmetal-complexesen
dc.subjectsolid-stateen
dc.subjecttd-dften
dc.subjectligandsen
dc.titleStructural and electronic properties of luminescent copper(I) halide complexes of bis[2-(diphenylphosphano)phenyl] ether (DPEphos). Crystal structure of [CuCl(DPEphos)(dmpymtH]en
heal.typejournalArticle-
heal.type.enJournal articleen
heal.type.elΆρθρο Περιοδικούel
heal.identifier.primaryDoi 10.1039/C0dt00286k-
heal.identifier.secondary<Go to ISI>://000283147300027-
heal.identifier.secondaryhttp://pubs.rsc.org/en/content/articlepdf/2010/dt/c0dt00286k-
heal.languageen-
heal.accesscampus-
heal.recordProviderΠανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείαςel
heal.publicationDate2010-
heal.abstractHeteroleptic copper(I) halide complexes containing the bis[2-(diphenylphosphano)phenyl] ether (DPEphos) ligand and the heterocyclic thioamides pyridine-2(1H)-thione (py2SH), pyrimidine-2(1H)-thione (pymtH) or 4,6-dimethylpyrimidine-2(1H)-thione (dmpymtH) have been synthesized and characterized by (1)H-NMR, IR spectroscopy, elemental analyses and melting point determinations. The complexes can be readily obtained by the addition of the thione ligand to a CuX-diphosphane adduct in dichloromethane-ethanol solution. The molecular structure of [CuCl(DPEphos)(dmpymtH)] complex has been established by single-crystal X-ray diffraction. The structure features a tetrahedral copper(I) center with two phosphorus atoms from the chelating diphos ligand, one halogen atom and the exocyclic sulfur atom of the heterocyclic thioamide unit. The complexes are strongly emissive in the solid state at ambient temperature. DFT and TD-DFT calculations were employed to study the structural, electronic and photophysical properties of the novel complexes. Electronic absorption spectra show two broad bands in the regions 275-290 and 380-398 nm of mixed MLCT/IL character. Intense blue-green emission is observed in the region 500-558 nm for complexes having py2SH or dmpymtH thione ligands. The emitting first triplet excited state, T(1) is mainly localized on the thione ligand.en
heal.journalNameDalton Transactionsen
heal.journalTypepeer reviewed-
heal.fullTextAvailabilityTRUE-
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