Publication details
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.
| Authors | |
|---|---|
| Year of publication | 2004 |
| Type | Article in Periodical |
| Magazine / Source | Polyhedron |
| MU Faculty or unit | |
| Citation | |
| Field | Inorganic chemistry |
| Keywords | Iron(II) complexes; Trithiocyanuric acid; Mössbauer spectra; Crystal structures; Spectroscopic properties; DFT calculations |
| Description | 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). |