Kopel, P.; Trávníček, Zdeněk; Zbořil, R.; Mrozinski, J.
POLYHEDRON
23 [14]:
2193-2202,
2004
Keywords:
Iron(II) complexes; Trithiocyanuric acid; Mössbauer spectra; Crystal structures
Abstract:
Iron(II) complexes with a combination of nitrogen-donor ligands and trithiocyanuric acid (ttcH3) of the composition [Fe(bpy)2(ttcH)] • 2H2O (1), [Fe(bpy)3](ttcH) • 2bpy • 7H2O (2), [Fe(terpyCl)2](ttcH2)2 • H2O (3), [Fe(phen)2(ttcH)] • 2H2O (4), [Fe(nphen)2(ttcH)] • 4H2O (5) and [Fe(phen)3](ttcH2)(ClO4) • 2CH3OH • 2H2O (6), where bpy = 2,2′-bipyridine, terpyCl = 4′-chloro-2,2′:6′,2′-terpyridine, phen = 1,10-phenanthroline, nphen = 5-nitro-1,10-phenanthroline, have been prepared. The compounds, except for 6, have been characterized by elemental analysis, 57Fe Mössbauer, IR and UV–Vis spectroscopies. It has been found that the trithiocyanurate ion is either coordinated to the metal centre (1, 4 and 5) or situated outside the inner coordination sphere of the iron(II) ion (2, 3 and 6). The X-ray crystal structures of complexes 2 and 6 demonstrate that the ligands enforce a distorted octahedral geometry on the FeII ions with monoanionic 2 and dianionic 6 forms of uncoordinated trithiocyanuric acid. Density-functional theory (DFT) calculations (B3LYP/6-31 + G*) were used for the geometry optimisation and infrared frequencies calculations of differently protonated forms of the acid (ttcH3, ttcH2− and ttcH2−).
IEB authors: bývalý zaměstnanec
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