Studies on the triangular cluster [Mo3S13]2−: Electronic structure (Xα calculations, XPS), crystal structure of (Ph4As)2[Mo3S13]. 2CH3CN and a refinement of the crystal structure of (NH4)2[Mo3s13]·H2O

The electronic structure of the triangular thio cluster [Mo3S13]2− has been studied by electronic absorption and XP spectra and is discussed in terms of SCF-Xα-SW calculations. The synthesis and crystal structure of (Ph4As)2[Mo3S13]·2CH3CN, which is soluble in organic solvents, are reported together with a refinement of the crystal structure of (NH4)2[Mo3S13]·H2O. Untersuchungen am dreikernigen Cluster [Mo3S13]2−: Elektronenstruktur (Xα-Rechnungen, Rontgenphotoelektronenspektren), Kristallstruktur von (Ph4As)2[Mo3S13] · 2CH3CN und Verfeinerung der Kristallstruktur von (NH4)2[Mo3S13] · H2O Die Elektronenstruktur des dreikernigen Clusters [Mo3S13]2− wird anhand von Elektronenabsorptions- und Rontgenphotoelektronen-Spektren untersucht und im Rahmen von SCF-Xα-SW-Rechnungen diskutiert. Die Herstellung und die vollstandige Kristallstruktur des in organischen Losungsmitteln loslichen (Ph4As)2[Mo3S13] · 2CH3CN wird mitgeteilt, zusammen mit einer Verfeinerung der Kristallstruktur von (NH4)2[Mo3S13] · H2O.

[1]  R. H. Holm,et al.  Nonmolecular Metal Chalcogenide/Halide Solids and Their Molecular Cluster Analogues , 1990 .

[2]  V. Fedin,et al.  Synthesis and vibrational (IR and Raman) spectroscopic study of triangular thio-complexes [Mo3S13]2− containing 92Mo, 100Mo and 34S isotopes , 1989 .

[3]  J. Bernholc,et al.  Comparison of the electronic properties of bis(disulfido)dioxidi-.mu.-sulfidodimolybdate(2-) and bis(disulfido)disulfidodi-.mu.-sulfidodimolybdate(2-) , 1986 .

[4]  A. Müller.  Coordination chemistry of Mo- and W-S compounds and some aspects of hydrodesulfurization catalysis , 1986 .

[5]  M. Karplus,et al.  Electronic structure of the MoFe3S4(SH)3−6 ion: A broken‐symmetry metal–sulfur cluster , 1985 .

[6]  I. Lindau,et al.  Atomic subshell photoionization cross sections and asymmetry parameters: 1 ⩽ Z ⩽ 103 , 1985 .

[7]  A. Müller,et al.  Thermal Decomposition of (NH4)2[Mo3S(S2)6] · nH2O , 1981 .

[8]  F. Cotton,et al.  Trinuclear Clusters of the Early Transition Elements , 1980 .

[9]  W. Jaegermann,et al.  Spectroscopic investigation on the molecular and electronic structure of [Mo3S13]2−, a discrete binary transition metal sulfur cluster , 1980 .

[10]  A. Müller,et al.  Activation and Sulfur‐Atom Transfer Reaction of Cluster‐Bonded S 22−‐Bridge Ligands: Synthesis of the New Cluster [Mo 3IVS4(CN)9]5− from [Mo 3IVS(S2)6]2− and CN− , 1980 .

[11]  J. Durig.  Analytical applications of FT-IR to molecular and biological systems : proceedings of the NATO Advanced Study Institute held at Florence, Italy, August 31 to September 12, 1979 [i.e. 1980] , 1980 .

[12]  A. Müller,et al.  Eine einfache Darstellung der binären Metall-Schwefel-Cluster [Mo3S13]2− und [Mo2S12]2− aus MoO42− in praktisch quantitativer Ausbeute , 1979 .

[13]  J. Wood,et al.  Improved Pauli Hamiltonian for local-potential problems , 1978 .

[14]  J. G. Norman.  Non-empirical versus empirical choices for overlapping-sphere radii ratios in SCF-Xα-SW calculations on ClO4 - and SO2 , 1976 .

[15]  J. C. Slater,et al.  Self-Consistent-Field X α Cluster Method for Polyatomic Molecules and Solids , 1972 .

[16]  F. Cotton.  Metal Atom Clusters in Oxide Systems , 1964 .

[17]  G. D. Rieck,et al.  International tables for X-ray crystallography , 1962 .