Abstract
A new dithiocarbamate molecule, named as N-benzoyl-S-(undecyl)-dithiocarbamate (C19H29NOS2), was synthesized and characterized by 1HNMR, 13CNMR, FT-IR spectroscopic methods. X-ray analysis of the crystal structure of title compound showed the presence of triclinic space group with a = 4.2417 (8) Å, b = 20.010 (4) Å, c = 27.959 (6) Å, Z = 4, V = 2338.9 ų. Detailed investigation of molecular packing of the molecule indicated the presence of intermolecular hydrogen bond between C1–H1⋯S4i and C24–H24⋯S2v that generates R22 (10) motifs, and intermolecular hydrogen bonds between N1–H111⋯S4ii and N2–H222⋯S2iv atoms that forms R22 (7) rings. Thermal properties of the title compound were investigated by thermogravimetric analysis (DTA/TG) and differential scanning calorimetry (DSC). Molecular electrostatic potential (MEP), the HOMO and LUMO energies and thermodynamic parameters of the title compound were calculated using density functional theory (DFT) with B3LYP/6-311G (d,p) level.
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