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MO: Fachverband Molekülphysik
MO 2: Theory: Quantum Chemistry and Molecular Dynamics
MO 2.3: Talk
Monday, March 14, 2011, 11:00–11:15, MER 02
Pt26+ dumbbells: Calculated Structure and properties of Gd2[Pt2(SO4)4(HSO4)2](HSO4)2 — •Wilke Dononelli, Thorsten Klüner, and Mathias S. Wickleder — Institut für Reine und Angewandte Chemie, Carl von Ossietzky Universität Oldenburg, Ammerländer Heerstraße 114-118, 26129 Oldenburg, Germany
Red single crystals of Gd2[Pt2(SO4)4(HSO4)2](HSO4)2 were obtained by reaction of [Gd(NO3)(H2O)7][PtCl6]·4H2O with sulfuric acid at 320 ∘C in a sealed glass ampoule by Arndt and Wickleder.[1] In the crystal structure Pt26+ dumbbells are coordinated by four chelating sulfate groups and two monodentate hydrogen sulfate ions. [1] At first geometry optimizations of the [Pt2(SO4)4(HSO4)2]4− moiety on the Hatree-Fock (HF), MP2 and DFT level of theory, using the B3LYP and PBE0-functional, respectively, were performed. Then, the IR- and Raman-spectra were calculated. Since the complete Gd2[Pt2(SO4)4(HSO4)2](HSO4)2 system is quite large (more than 4000 basis functions using a 6-31G* basis set), semi-empirical methods (PM6) were used as well. In order to investigate the influence of the ligands surrounding the Pt26+ dumbbells the compounds [Pt2(SO4)4(HSO4)2]4−, [Pt2(SO4)4(H2O)2]2−, [Pt2(SO4)4(C6H4(S03)2)2]4− and Pt2(C2H3O2)6 were calculated on the Hatree-Fock (HF), MP2 and DFT level of theory.
[1] A. Arndt, M. S. Wickleder, Z. Anorg. Allg. Chem. 2008, 369–372