Experimental and theoretical investigation of N-(4-nitrobenzoyl)-S-(cyclohexyl)-dithiocarbamate, N-(4-nitrobenzoyl)-S-benzyldithiocarbamate

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dc.authoridARSLAN, N. Burcu/0000-0002-1880-1047
dc.contributor.authorArslan, N. Burcu
dc.contributor.authorKazak, Canan
dc.contributor.authorAydin, Fatma
dc.date.accessioned2025-01-27T21:01:50Z
dc.date.available2025-01-27T21:01:50Z
dc.date.issued2018
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractTwo new dithiocarbamate molecules were synthesized and characterized by H-1 NMR, C-13 NMR, IR, and structural X-ray diffraction techniques. The molecular geometry, vibrational frequencies of the title compounds in the ground state have been calculated by using the Hartree-Fock (HF) and density functional theory (DFT) methods with 6-31G(d) basis set, also gauge-independent atomic orbital (GIAO) H-1 and C-13 NMR chemical shift values of the title compound (I) have been calculated by the same methods and compared with the experimental data. The calculated results show that the optimized geometries can well reproduce the crystal structural parameters. A detailed vibrational spectral analysis has been carried out and assignments of observed fundamental bands have been proposed on basis of peak positions. The scaled theoretical frequencies showed very good agreement with experimental values. In addition, the computed H-1 and C-13 NMR chemical shift values are in line with experimental data. To determine conformational flexibility, the molecular energy profile of the title compounds were obtained in respect of the selected torsion angle, which were varied from -180 degrees to +180 degrees in steps of 10 degrees. Besides, frontier molecular orbitals (FMO), molecular electrostatic potential (MEP)analysis and thermodynamic properties were investigated by theoretical calculations. (C) 2017 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.molstruc.2017.11.003
dc.identifier.endpage653
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85034579884
dc.identifier.scopusqualityQ1
dc.identifier.startpage646
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2017.11.003
dc.identifier.urihttps://hdl.handle.net/20.500.12428/27205
dc.identifier.volume1155
dc.identifier.wosWOS:000424717800069
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Science Bv
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.subjectFT-IR spectroscopy
dc.subjectNMR spectroscopy
dc.subjectAb initio calculations
dc.titleExperimental and theoretical investigation of N-(4-nitrobenzoyl)-S-(cyclohexyl)-dithiocarbamate, N-(4-nitrobenzoyl)-S-benzyldithiocarbamate
dc.typeArticle

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