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Synthesis, Characterization, Spectroscopy, X-Ray Structure and Gaussian Hybrid Computational Investigation of (−)-(S)

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dc.authorscopusid12545426000
dc.authorscopusid57189465444
dc.authorscopusid52363775100
dc.authorscopusid50061717000
dc.authorscopusid8449363400
dc.authorscopusid57201620841
dc.contributor.authorDemir Kanmazalp, S.D.
dc.contributor.authorBaşaran, E.
dc.contributor.authorKaraküçük-İyidoğan, A.
dc.contributor.authorOruç-Emre, E.E.
dc.contributor.authorSen, F.
dc.contributor.authorDege, N.
dc.date.accessioned2020-06-21T13:12:06Z
dc.date.available2020-06-21T13:12:06Z
dc.date.issued2018
dc.departmentOndokuz Mayıs Üniversitesien_US
dc.department-temp[Demir Kanmazalp] Sibel, Technical Sciences, Gaziantep Üniversitesi, Gaziantep, Gaziantep, Turkey; [Başaran] Eyüp, Department of Chemistry, Gaziantep Üniversitesi, Gaziantep, Gaziantep, Turkey; [Karaküçük-İyidoğan] Ayşegül, Department of Chemistry, Gaziantep Üniversitesi, Gaziantep, Gaziantep, Turkey; [Oruç-Emre] Emine Elçin, Department of Chemistry, Gaziantep Üniversitesi, Gaziantep, Gaziantep, Turkey; [Sen] Fatih Gürçaǧ, Department of Opticianry, Kilis 7 Aralik Üniversitesi, Kilis, Turkey; [Dege] Necmi, Department of Physics, Ondokuz Mayis Üniversitesi, Samsun, Turkeyen_US
dc.description.abstractThe molecule (−)-(S)-1-[2-(benzenesulfonamido)-3-phenylpropanoyl]-4-[(4-methyl)phenyl] thiosemicarbazide was synthesized and its structure analyzed by X-ray diffraction to understand its geometry, and inter/intra-molecular interactions. Theoretical calculations were carried out using DFT and TD-DFT methods with B3LYP/6-31G(d, p) and B3LYP/6-31G + (d, p) basis sets. Theoretical bond parameters, harmonic vibration frequencies, and chemical shifts are in good agreement with the experimental results. Electronic properties of the molecule derived from frontier orbitals, molecular electrostatic potential, and theoretical UV-Visible spectrum are validated experimentally. © 2018, © 2018 Taylor & Francis Group, LLC.en_US
dc.identifier.doi10.1080/10426507.2018.1488713
dc.identifier.endpage684en_US
dc.identifier.issn1042-6507
dc.identifier.issn1563-5325
dc.identifier.issue10en_US
dc.identifier.scopus2-s2.0-85054402174
dc.identifier.scopusqualityQ4
dc.identifier.startpage675en_US
dc.identifier.urihttps://doi.org/10.1080/10426507.2018.1488713
dc.identifier.volume193en_US
dc.identifier.wosWOS:000457566000008
dc.identifier.wosqualityQ3
dc.language.isoenen_US
dc.publisherTaylor and Francis Ltd. michael.wagreich@univie.ac.aten_US
dc.relation.ispartofPhosphorus Sulfur and Silicon and the Related Elementsen_US
dc.relation.journalPhosphorus 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.subject1H and 13C NMR Spectraen_US
dc.subjectInfrared Spectraen_US
dc.subjectNonlinear Optical Propertiesen_US
dc.subjectThiosemicarbazide Compounden_US
dc.subjectUV-Vis Spectraen_US
dc.subjectX-Ray Diffractionen_US
dc.titleSynthesis, Characterization, Spectroscopy, X-Ray Structure and Gaussian Hybrid Computational Investigation of (−)-(S)en_US
dc.typeArticleen_US
dspace.entity.typePublication

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