Structural characterization of the {3[ΗBPMTU]+ · 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
| Autor: | Ozturk, I. I., Hadjikakou, Sotiris K., Tsipis, Athanassios C., Malandrinos, G., Kourkoumelis, Nikolaos, Manos, Manolis J., Tasiopoulos, Anastasios J., Light, M. E., Hursthouse, M., Bocanegra, P. E., Butler, I. S., Hadjiliadis, Nick |
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| Přispěvatelé: | Tasiopoulos, Anastasios J. [0000-0002-4804-3822], Hadjikakou, Sotiris K. [0000-0001-9556-6266] |
| Rok vydání: | 2011 |
| Předmět: |
Chemistry
Hydrogen bond Ab initio Supramolecular chemistry Ionic bonding Crystal structure DFT S Ligands - thioamides Crystallography symbols.namesake Crystal structures Materials Chemistry symbols 2-Thiourea Physical and Theoretical Chemistry Computational study Raman spectroscopy Inorganic chemistry Powder diffraction |
| Zdroj: | Journal of Coordination Chemistry J.Coord.Chem. |
| ISSN: | 1029-0389 0095-8972 |
| DOI: | 10.1080/00958972.2010.545123 |
| Popis: | 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. 64 2 202 221 |
| Databáze: | OpenAIRE |
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