dc.contributor.author | Ozturk, I. I. | en |
dc.contributor.author | Hadjikakou, Sotiris K. | en |
dc.contributor.author | Tsipis, Athanassios C. | en |
dc.contributor.author | Malandrinos, G. | en |
dc.contributor.author | Kourkoumelis, Nikolaos | en |
dc.contributor.author | Manos, Manolis J. | en |
dc.contributor.author | Tasiopoulos, Anastasios J. | en |
dc.contributor.author | Light, M. E. | en |
dc.contributor.author | Hursthouse, M. | en |
dc.contributor.author | Bocanegra, P. E. | en |
dc.contributor.author | Butler, I. S. | en |
dc.contributor.author | Hadjiliadis, Nick | en |
dc.creator | Ozturk, I. I. | en |
dc.creator | Hadjikakou, Sotiris K. | en |
dc.creator | Tsipis, Athanassios C. | en |
dc.creator | Malandrinos, G. | en |
dc.creator | Kourkoumelis, Nikolaos | en |
dc.creator | Manos, Manolis J. | en |
dc.creator | Tasiopoulos, Anastasios J. | en |
dc.creator | Light, M. E. | en |
dc.creator | Hursthouse, M. | en |
dc.creator | Bocanegra, P. E. | en |
dc.creator | Butler, I. S. | en |
dc.creator | Hadjiliadis, Nick | en |
dc.date.accessioned | 2019-11-21T06:21:51Z | |
dc.date.available | 2019-11-21T06:21:51Z | |
dc.date.issued | 2011 | |
dc.identifier.uri | http://gnosis.library.ucy.ac.cy/handle/7/55931 | |
dc.description.abstract | Ionic 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.source | Journal of Coordination Chemistry | en |
dc.source.uri | https://www.scopus.com/inward/record.uri?eid=2-s2.0-79251471789&doi=10.1080%2f00958972.2010.545123&partnerID=40&md5=bcee1346726406a9806a8e56ce719f34 | |
dc.subject | Crystal structures | en |
dc.subject | DFT | en |
dc.subject | Computational study | en |
dc.subject | Inorganic chemistry | en |
dc.subject | S Ligands - thioamides | en |
dc.title | Structural 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- interactions | en |
dc.type | info:eu-repo/semantics/article | |
dc.identifier.doi | 10.1080/00958972.2010.545123 | |
dc.description.volume | 64 | |
dc.description.issue | 2 | |
dc.description.startingpage | 202 | |
dc.description.endingpage | 221 | |
dc.author.faculty | 002 Σχολή Θετικών και Εφαρμοσμένων Επιστημών / Faculty of Pure and Applied Sciences | |
dc.author.department | Τμήμα Χημείας / Department of Chemistry | |
dc.type.uhtype | Article | en |
dc.source.abbreviation | J.Coord.Chem. | en |
dc.contributor.orcid | Tasiopoulos, Anastasios J. [0000-0002-4804-3822] | |
dc.contributor.orcid | Hadjikakou, Sotiris K. [0000-0001-9556-6266] | |
dc.gnosis.orcid | 0000-0002-4804-3822 | |
dc.gnosis.orcid | 0000-0001-9556-6266 | |