Structural characterization of the {3[HBPMTU](+)center dot 3[X](-)center dot nH(2)O} salts (BPMTU=1,3-bis(3-pyridylmethyl)-2-thiourea and X = Cl, Br, I). A polychlorine network based on O center dot center dot center dot Cl(-) and OH center dot center dot center dot Cl(-) interactions (EN)

Ozturk, I. I. (EN)

Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας (EL)

Ozturk, I. I. (EN)

Ionic salts with the formulae {3[GBPMTU](+)center dot 3[X](-)center dot nH(2)O} (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 (1)H, (13)C-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 1p(Cl(-)) -> sigma*(O-H) hyperconjugative interactions and OH center dot center dot center dot 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 center dot center dot center dot Cl(-) hydrogen bonds in the free space between four tetrameric complexes. Heating 1 at 100 degrees C for 4 h does not remove lattice water and the framework structure is retained. In 2, NH center dot center dot center dot Br(-) hydrogen-bonding interactions stabilize the supramolecular architecture. In this case, however, only two bromides are bridged by one water through OH center dot center dot center dot 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)

inorganic chemistry (EN)

Πανεπιστήμιο Ιωαννίνων

Ιδρυματικό Αποθετήριο Ολυμπιάς

Σχολή Θετικών Επιστημών

Άρθρα σε επιστημονικά περιοδικά ( Ανοικτά)

ΑΠΟΘΕΤΗΡΙΟ "ΟΛΥΜΠΙΑΣ"

Τμήμα Χημείας

Journal of Coordination Chemistry (EN)

Αγγλική γλώσσα

2011

http://olympias.lib.uoi.gr/jspui/handle/123456789/9274

<Go to ISI>://000287028500002

Taylor & Francis (EN)