Show simple item record

dc.contributor.authorOzturk, I. I.en
dc.contributor.authorHadjikakou, Sotiris K.en
dc.contributor.authorTsipis, Athanassios C.en
dc.contributor.authorMalandrinos, G.en
dc.contributor.authorKourkoumelis, Nikolaosen
dc.contributor.authorManos, Manolis J.en
dc.contributor.authorTasiopoulos, Anastasios 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, Nicken
dc.creatorOzturk, I. I.en
dc.creatorHadjikakou, Sotiris K.en
dc.creatorTsipis, Athanassios C.en
dc.creatorMalandrinos, G.en
dc.creatorKourkoumelis, Nikolaosen
dc.creatorManos, Manolis J.en
dc.creatorTasiopoulos, Anastasios J.en
dc.creatorLight, M. E.en
dc.creatorHursthouse, M.en
dc.creatorBocanegra, P. E.en
dc.creatorButler, I. S.en
dc.creatorHadjiliadis, Nicken
dc.description.abstractIonic salts with the formulae {3[BPMTU]+ 3[X]- nH2O} (BPMTU = 1,3-bis(3-pyridylmethyl)-2-thiourea, X = Cl - and n = 1.5 (1), X = Br-and n = 1 (2), X = I- and n = 1 (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-) → σ*(O-H) 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 parallelogram-shaped ring. Two chlorides are also anchored by NH⋯Cl - hydrogen bonds in the free space between four tetrameric complexes. Heating 1 at 100C 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. © 2011 Taylor & Francis.en
dc.sourceJournal of Coordination Chemistryen
dc.subjectCrystal structuresen
dc.subjectComputational studyen
dc.subjectInorganic chemistryen
dc.subjectS Ligands - thioamidesen
dc.titleStructural characterization of the {3[BPMTU]+• 3[X] -• 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
dc.description.endingpage221 Σχολή Θετικών και Εφαρμοσμένων Επιστημών / Faculty of Pure and Applied SciencesΤμήμα Χημείας / Department of Chemistry
dc.contributor.orcidTasiopoulos, Anastasios J. [0000-0002-4804-3822]
dc.contributor.orcidHadjikakou, Sotiris K. [0000-0001-9556-6266]

Files in this item


There are no files associated with this item.

This item appears in the following Collection(s)

Show simple item record