Synthesis and Quantum Chemical Calculations of 4-(2-Fluorophenyl)-1-(2-oxoindolin-3-ylidene)thiosemicarbazone and its Zinc(II) Complex

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dc.authorid0000-0002-5179-1266
dc.contributor.authorKandemirli, F.
dc.contributor.authorAkkaya, Y.
dc.contributor.authorVurdu, C. D.
dc.date.accessioned2019-08-01T13:38:39Z
dc.date.available2019-08-01T13:38:39Z
dc.date.issued2013
dc.departmentNiğde ÖHÜ
dc.description.abstractIn this study, wavenumbers, IR intensities and molecular parameters of 4-(2-fluorophenyl)-1-(2-oxoindolin-3-ylidene)thiosemicarbazone (I2FPTH(2)) and its zinc(II) complex have been studied theoretically by using the ab initio Hartree-Fock (HF) method with the 3-21G, 3-21G*, 6-31G(d,p), 6-311G (d,p), 6- 311++G (d, p) and 6-311++G (2d,2p) basis sets. In addition to theoretical study, they have been prepared for characterization of structure by means of elemental analyses which are FT-IR, electronic and H-1 NMR Zn(II) complex spectra. Moreover, according to the results of Fukui functions values of I2FPTH2, calculated with B3LYP/6-31G(d,p) and B3LYP/6-311G(d,p), the contribution of sulphur to the HOMO is found predominant 47.69 and 49.16 %, respectively while the contribution of nitrogen to the LUMO is also found dominant as 24.82 and 24.21 %, respectively. The theoretical results of wavelengths, H-1 and C-13 NMR for wavenumbers are sensibly consistent with the results of experimental study.
dc.description.sponsorshipBAP Fund [FEB 2010/37]
dc.description.sponsorshipThe financial support for this study was provided by the BAP Fund (Project Number: FEB 2010/37)
dc.identifier.doi10.14233/ajchem.2013.15221
dc.identifier.endpage9730
dc.identifier.issn0970-7077
dc.identifier.issn0975-427X
dc.identifier.issue17
dc.identifier.scopus2-s2.0-84890416733
dc.identifier.scopusqualityQ4
dc.identifier.startpage9722
dc.identifier.urihttps://dx.doi.org/10.14233/ajchem.2013.15221
dc.identifier.urihttps://hdl.handle.net/11480/4309
dc.identifier.volume25
dc.identifier.wosWOS:000330238700065
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthor[0-Belirlenecek]
dc.language.isoen
dc.publisherASIAN JOURNAL OF CHEMISTRY
dc.relation.ispartofASIAN JOURNAL OF CHEMISTRY
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectThiosemicarbazone
dc.subjectDFT
dc.subjectH-1 NMR
dc.subjectC-13 NMR
dc.subjectFT-IR spectra
dc.titleSynthesis and Quantum Chemical Calculations of 4-(2-Fluorophenyl)-1-(2-oxoindolin-3-ylidene)thiosemicarbazone and its Zinc(II) Complex
dc.typeArticle

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