Structure and Thermal Properties of a Tungsten Sulfide Cluster with Thiourea Ligands
Yu.A. Laricheva1, A.L. Gushchin1,2, P.A. Abramov1, M.N. Sokolov1,2
1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2Novosibirsk National State Research University, Novosibirsk, Russia
Keywords: трехъядерный сульфидный кластер, вольфрам, тиомочевина, кристаллическая структура, квантово-химические расчеты, trinuclear sulfide cluster, tungsten, thiourea, crystal structure, DFT calculations
Abstract
The reaction of [W3S4(H2O)9]4+ with thiourea (tu) in hydrochloric acid produces a new cluster complex [W3S4(tu)8(H2O)]Cl4×2H2O containing coordinated thiourea. The complex is characterized by elemental analysis, thermogravimetry, IR, NMR, UV-Vis spectroscopy, and mass spectrometry. The crystal structure is determined by X-ray analysis. The thermal decomposition of [W3S4(tu)8(H2O)]Cl4×2H2O on heating from 20 °С to 700 °С in He gives WS2, identified by the X-ray diffraction pattern. DFT calculations for [W3S4(tu)8(H2O)]4+ show that HOMO has a comparable contribution from metal- and ligand-centered atomic orbitals.
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