N-Benzoyl-S-(undecyl)-dithiocarbamate: Synthesis, characterization, X-ray single crystal structure, thermal behavior and computational studies

AYDIN F. , Arslan N. B. , Aslan K.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1203, 2020 (SCI İndekslerine Giren Dergi) identifier identifier


A new dithiocarbamate molecule, named as N-benzoyl-S-(undecyl)-dithiocarbamate (C19H29NOS2), was synthesized and characterized by (HNMR)-H-1, (CNMR)-C-13, 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) angstrom, b = 20.010 (4) angstrom, c = 27.959 (6) angstrom, Z = 4, V = 2338.9 angstrom(3). Detailed investigation of molecular packing of the molecule indicated the presence of intermolecular hydrogen bond between C1-H1 center dot center dot center dot S4(i) and C24 -H24 center dot center dot center dot S2(v) that generates R-2(2) (10) motifs, and intermolecular hydrogen bonds between N1-H111 center dot center dot center dot S4(ii) and N2-H222 center dot center dot center dot S2(iv) atoms that forms R-2(2) (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. (C) 2019 Published by Elsevier B.V.