Experimental and theoretical investigation of N-(4-Nitrobenzoyl)-S-(2-hydroxyethyl)-carbamodithioate

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dc.authorid0000-0002-7219-6407en_US
dc.authorscopusid36912320000en_US
dc.authorwosidHQK-5846-2023en_US
dc.contributor.authorArslan, N. Burcu
dc.contributor.authorAydın, Fatma
dc.contributor.authorKazak, Canan
dc.date.accessioned2023-06-13T06:56:06Z
dc.date.available2023-06-13T06:56:06Z
dc.date.issued2021en_US
dc.departmentFakülteler, Fen Fakültesi, Kimya Bölümü
dc.description.abstractThe title molecule, N-(4-Nitrobenzoyl)-S-(2-hydroxyethyl)-carbamodithioate, (C10H10N2O4S2), was synthesized and its structure verified by single crystal X-ray diffraction and FT-IR, H-1-NMR, C-13-NMR spectroscopic techniques. The molecular geometry and vibrational frequencies of the title compound in the ground state have been calculated by using the density functional theory (DFT) method with 6-311 G(d,p) basis set, 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 show very good agreement with experimental values. Besides, a molecular electrostatic potential (MEP), frontier molecular orbitals (FMOs) analysis and thermodynamic properties of the title compound were investigated by theoretical calculations.en_US
dc.identifier.citationArslan, N. B., Aydın, F., & Kazak, C. (2021). Experimental and theoretical investigation of N-(4-nitrobenzoyl)-S-(2-hydroxyethyl)-carbamodithioate. Phosphorus, Sulfur and Silicon and the Related Elements, 196(12), 1084-1092. doi:10.1080/10426507.2021.1970550en_US
dc.identifier.doi10.1080/10426507.2021.1970550
dc.identifier.endpage1092en_US
dc.identifier.issn1042-6507
dc.identifier.issn1563-5325
dc.identifier.issue12en_US
dc.identifier.scopus2-s2.0-85113758932
dc.identifier.startpage1084en_US
dc.identifier.urihttps://doi.org/10.1080/10426507.2021.1970550
dc.identifier.urihttps://hdl.handle.net/20.500.12428/4305
dc.identifier.volume196en_US
dc.identifier.wosWOS:000690822500001
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorAydın, Fatma
dc.language.isoen
dc.publisherTaylor and Francis Ltd.en_US
dc.relation.ispartofPhosphorus, Sulfur and Silicon and the Related Elementsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectab initio calculationsen_US
dc.subjectDithiocarbamateen_US
dc.subjectelectronic structure propertiesen_US
dc.subjectFT-IR spectroscopyen_US
dc.subjectglobal reactivityen_US
dc.subjectX-ray structure determinationen_US
dc.titleExperimental and theoretical investigation of N-(4-Nitrobenzoyl)-S-(2-hydroxyethyl)-carbamodithioate
dc.typeArticle

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