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- Title
Solid-phase synthesis, crystal structure, and quantum chemical calculation of a molybdenum(II) complex with bis(diethyldithiocarbamate).
- Authors
Guang-Yu He; Feng-Li Bei; Hai-Qun Chen; Xiao-Qiang Sun
- Abstract
<span class="AbstractHeading"></span>The complex Mo(Et2dtc)2 [Et2dtc: bis(diethyldithiocarbamate)] was synthesized by solid-phase reaction at room temperature and characterized by elemental analysis, powder XRD, IR, 1H NMR and TG/DTA. Its crystal structure was determined by X-ray single crystal diffraction. The crystals are monoclinic with space group P21/c, a=0.61800(12) nm; b=1.1540(2) nm; c=1.1610(2) nm; β=95.78(3)°; V=0.8238(3) nm3; D c=1.582 g/cm3; Z=2 F(000)=400; μ=1.285 mm−1; R=0.0703; wR=0.2330; GOF=1.060. The coordination geometry of Mo atom, by four S anions from Et2dtc ligand, is that of a slightly distorted planar square. Furthermore, the optimized geometry, charge distribution, and thermodynamic functions were calculated by quantum chemical method.
- Publication
Journal of Chemical Crystallography, 2006, Vol 36, Issue 8, p481
- ISSN
1074-1542
- Publication type
Article