Solid-phase synthesis, crystal structure, and quantum chemical calculation of a molybdenum(II) complex with bis(diethyldithiocarbamate) |
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| Authors: | Guang-Yu He Feng-Li Bei Hai-Qun Chen Xiao-Qiang Sun |
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| Affiliation: | (1) Key Laboratory of Fine Petro-Chemical Engineering, Jiangsu Polytechnic University, Changzhou, 213016, P.R. China;(2) Materials Chemistry Laboratory, Nanjing University of Science and Technology, Nanjing, 210094, P.R. China |
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| Abstract: | 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. |
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| Keywords: | Mo(II) complex diethyldithiocarbamate solid-phase reaction crystal structure quantum chemical calculation |
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