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Solid-phase synthesis, crystal structure, and quantum chemical calculation of a molybdenum(II) complex with bis(diethyldithiocarbamate)

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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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Acknowledgement

Financial Support from the National Natural Science Foundation of China (No.21071021) and the Open Foundation of Key Laboratory of Fine Petro-Chemical Engineering of Jiangsu Polytechnic University are gratefully acknowledged

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Authors and Affiliations

  1. Key Laboratory of Fine Petro-Chemical Engineering, Jiangsu Polytechnic University, Changzhou, 213016, P.R. China

    Guang-Yu He, Hai-Qun Chen & Xiao-Qiang Sun

  2. Materials Chemistry Laboratory, Nanjing University of Science and Technology, Nanjing, 210094, P.R. China

    Feng-Li Bei

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  1. Guang-Yu He
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He, GY., Bei, FL., Chen, HQ. et al. Solid-phase synthesis, crystal structure, and quantum chemical calculation of a molybdenum(II) complex with bis(diethyldithiocarbamate). J Chem Crystallogr 36, 481–486 (2006). https://doi.org/10.1007/s10870-005-9060-6

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