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@article{558783, author = {Kopel, P. and Trávníček, Z. and Zbořil, R. and Marek, Jaromír}, article_location = {Oxford, UK}, article_number = {14}, keywords = {Iron(II) complexes; Trithiocyanuric acid; Mössbauer spectra; Crystal structures; Spectroscopic properties; DFT calculations}, language = {eng}, issn = {0277-5387}, journal = {Polyhedron}, title = {Synthesis, X-ray and Mössbauer study of iron(II) complexes with trithiocyanuric acid (ttcH3). The X-ray structures of [Fe(bpy)3](ttcH).2bpy.7H2O and [Fe(phen)3](ttcH2)(ClO4). 2CH3OH.2H2O.}, volume = {23}, year = {2004} }
TY - JOUR ID - 558783 AU - Kopel, P. - Trávníček, Z. - Zbořil, R. - Marek, Jaromír PY - 2004 TI - Synthesis, X-ray and Mössbauer study of iron(II) complexes with trithiocyanuric acid (ttcH3). The X-ray structures of [Fe(bpy)3](ttcH).2bpy.7H2O and [Fe(phen)3](ttcH2)(ClO4). 2CH3OH.2H2O. JF - Polyhedron VL - 23 IS - 14 SP - 2193-2202 EP - 2193-2202 PB - PERGAMON-ELSEVIER SCIENCE LTD SN - 02775387 KW - Iron(II) complexes KW - Trithiocyanuric acid KW - Mössbauer spectra KW - Crystal structures KW - Spectroscopic properties KW - DFT calculations N2 - 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 UVVis 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). ER -
KOPEL, P., Z. TRÁVNÍČEK, R. ZBOŘIL and Jaromír MAREK. Synthesis, X-ray and Mössbauer study of iron(II) complexes with trithiocyanuric acid (ttcH3). The X-ray structures of [Fe(bpy)3](ttcH).2bpy.7H2O and [Fe(phen)3](ttcH2)(ClO4). 2CH3OH.2H2O. \textit{Polyhedron}. Oxford, UK: PERGAMON-ELSEVIER SCIENCE LTD, 2004, vol.~23, No~14, p.~2193-2202. ISSN~0277-5387.
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