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
Φόρτωση...
Ημερομηνία
Συγγραφείς
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.
Τίτλος Εφημερίδας
Περιοδικό ISSN
Τίτλος τόμου
Εκδότης
Taylor & Francis
Περίληψη
Τύπος
Είδος δημοσίευσης σε συνέδριο
Είδος περιοδικού
peer reviewed
Είδος εκπαιδευτικού υλικού
Όνομα συνεδρίου
Όνομα περιοδικού
Journal of Coordination Chemistry
Όνομα βιβλίου
Σειρά βιβλίου
Έκδοση βιβλίου
Συμπληρωματικός/δευτερεύων τίτλος
Περιγραφή
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.
Περιγραφή
Λέξεις-κλειδιά
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
Θεματική κατηγορία
Παραπομπή
Σύνδεσμος
<Go to ISI>://000287028500002
http://www.tandfonline.com/doi/pdf/10.1080/00958972.2010.545123
http://www.tandfonline.com/doi/pdf/10.1080/00958972.2010.545123
Γλώσσα
en
Εκδίδον τμήμα/τομέας
Όνομα επιβλέποντος
Εξεταστική επιτροπή
Γενική Περιγραφή / Σχόλια
Ίδρυμα και Σχολή/Τμήμα του υποβάλλοντος
Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας