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 (Journal article)

Ozturk, I. I./ Hadjikakou, S. K./ Tsipis, A. C./ Malandrinos, G./ Kourkoumelis, N./ Manos, M. J./ Tasiopoulos, A. J./ Light, M. E./ Hursthouse, M./ Bocanegra, P. E./ Butler, I. S./ Hadjiliadis, N.

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.
Institution and School/Department of submitter: Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας
Keywords: inorganic chemistry,s ligands - thioamides,crystal structures,computational study,dft,transition-metal-complexes,density-functional theory,organotin(iv) complexes,intermolecular interactions,nucleophilicity scale,thioamides,5-chloro-2-mercaptobenzothiazole,2-mercaptobenzothiazole,chemotherapy,constants
ISSN: 0095-8972
Link: <Go to ISI>://000287028500002
Publisher: Taylor & Francis
Appears in Collections:Άρθρα σε επιστημονικά περιοδικά ( Ανοικτά)

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