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dc.contributor.authorOzturk, I. I.en
dc.contributor.authorHadjikakou, S. K.en
dc.contributor.authorTsipis, A. C.en
dc.contributor.authorMalandrinos, G.en
dc.contributor.authorKourkoumelis, N.en
dc.contributor.authorManos, M. J.en
dc.contributor.authorTasiopoulos, A. J.en
dc.contributor.authorLight, M. E.en
dc.contributor.authorHursthouse, M.en
dc.contributor.authorBocanegra, P. E.en
dc.contributor.authorButler, I. S.en
dc.contributor.authorHadjiliadis, N.en
dc.rightsDefault Licence-
dc.subjectInorganic chemistryen
dc.subjectS Ligands - thioamidesen
dc.subjectCrystal structuresen
dc.subjectComputational studyen
dc.titleStructural characterization of the {3[GBPMTU]+Β·3[X]-Β·nH2O} salts (BPMTU=1,3-bis(3-pyridylmethyl)-2-thiourea and X=Cl, Br, I). A polychlorine network based on O"¦Cl- and OH"¦Cl- interactionsen
heal.type.enJournal articleen
heal.type.elΆρθρο Περιοδικούel
heal.recordProviderΠανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείαςel
heal.abstractIonic salts with the formulae {3[GBPMTU]ΓΎ 3[X] nH2O} (BPMTUΒΌ1,3-bis(3-pyridylmethyl)-2-thiourea, XΒΌCl and nΒΌ1.5 (1), XΒΌBr and nΒΌ1 (2), XΒΌI and nΒΌ1 (3)) were synthesized. The compounds have been characterized by elemental anaylses, TG-DTA, FT-IR, far-IR, Raman, ESI-MS and 1H, 13C-NMR spectroscopic methods, and X-ray powder diffraction techniques. The crystal structures of 1 and 2 have also been determined by X-ray diffraction at 120(2) and 100(2) K, respectively. In 1, weak lp(Cl )! *(O-G) hyperconjugative interactions and OH Cl hydrogen-bonding interactions lead to the formation of 1-D zigzag tetrameric complexes consisting of four chlorides bridged by four waters. Two oxygens of the bridging waters are also coordinated to Cl of the complex forming a parallelogramshaped ring. Two chlorides are also anchored by NH Cl hydrogen bonds in the free space between four tetrameric complexes. Heating 1 at 100 C for 4 h does not remove lattice water and the framework structure is retained. In 2, NH Br hydrogen-bonding interactions stabilize the supramolecular architecture. In this case, however, only two bromides are bridged by one water through OH Br hydrogen bonds. The supramolecular interactions existing in the crystal packing of the ionic salts have been analyzed at the density functional theories and ab initio CCSD(T) levels of the theory.en
heal.publisherTaylor & Francisen
heal.journalNameJournal of Coordination Chemistryen
heal.journalTypepeer reviewed-
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