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

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dc.authoridASLAN, KADIR/0000-0002-7617-0175
dc.authoridARSLAN, N. Burcu/0000-0002-1880-1047
dc.contributor.authorAydin, Fatma
dc.contributor.authorArslan, N. Burcu
dc.contributor.authorAslan, Kadir
dc.date.accessioned2025-01-27T20:27:14Z
dc.date.available2025-01-27T20:27:14Z
dc.date.issued2020
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractA 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.
dc.identifier.doi10.1016/j.molstruc.2019.127414
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85075864769
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2019.127414
dc.identifier.urihttps://hdl.handle.net/20.500.12428/22628
dc.identifier.volume1203
dc.identifier.wosWOS:000504448700045
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectDithiocarbamate
dc.subjectX-ray structure determination
dc.subjectHOMO and LUMO analysis
dc.subjectMolecular electrostatic potential
dc.subjectThermal properties (DTA/TG/DSC)
dc.titleN-Benzoyl-S-(undecyl)-dithiocarbamate: Synthesis, characterization, X-ray single crystal structure, thermal behavior and computational studies
dc.typeArticle

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