EXPERIMENTAL AND QUANTUM CHEMICAL STUDIES OF 5-FLUOROISATIN-3-(N-CYCLOHEXYLTHIOSEMICARBAZONE) AND ITS METAL COMPLEXES

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dc.contributor.authorSagdinc, S. Gunesdogdu
dc.contributor.authorKandemirli, F.
dc.contributor.authorOksoy, B. K.
dc.contributor.authorBayari, S. Haman
dc.date.accessioned2019-08-01T13:38:39Z
dc.date.available2019-08-01T13:38:39Z
dc.date.issued2012
dc.departmentNiğde ÖHÜ
dc.description.abstractZn(II) and Ni(II) complexes of 5-fluoroisatin-3-[-(N-cyclohexylthiosemicarbazone)] (H2FIC) have been prepared and characterized structurally by means of elemental analyses, FTIR, electronic, and H-1 NMR spectra. The theoretical wavenumbers, IR intensities, and molecular parameters have been calculated by the ab-initio Hartree-Fock (HF) method with the LanL2DZ basis set. The theoretical wavenumbers show a good agreement with experimental data. The bond lengths, bond angles, the highest occupied molecular orbital energy (E-HOMO), the lowest unoccupied molecular orbital energy (E-LUMO), the energy gap between E-HOMO and E-LUMO (Delta EHOMO-LUMO), dipole moment, and charges on the atoms of H2FIC as monomer form were studied by the density functional theory/Becke-3-Lee-Yang-Parr (DFT/B3LYP) and ab-initio HF methods using 6-31G(d, p) basis set. The trimeric possible structure of H2FIC was also investigated using HF method. The observed IR wavenumbers of the H2FIC were analyzed in the light of the computed vibrational spectra of its monomer and trimer forms. Supplemental materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfur, and Silicon and the Related Elements to view the free supplemental file.
dc.description.sponsorshipTUBITAK [106T465 (TBAG-HD/199)]
dc.description.sponsorshipWe would like to thank TUBITAK for partial support through the project 106T465 (TBAG-HD/199). We wish to thank Prof. Dr. Nilgun Karali for her valuable contribution.
dc.identifier.doi10.1080/10426507.2012.681405
dc.identifier.endpage1260
dc.identifier.issn1042-6507
dc.identifier.issn1563-5325
dc.identifier.issue10
dc.identifier.scopus2-s2.0-84864701511
dc.identifier.scopusqualityQ4
dc.identifier.startpage1243
dc.identifier.urihttps://dx.doi.org/10.1080/10426507.2012.681405
dc.identifier.urihttps://hdl.handle.net/11480/4631
dc.identifier.volume187
dc.identifier.wosWOS:000306711300013
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthor[0-Belirlenecek]
dc.language.isoen
dc.publisherTAYLOR & FRANCIS LTD
dc.relation.ispartofPHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subject5-fluoroisatin-3-thiosemicarbazone
dc.subjectzinc(II)
dc.subjectnickel(II)
dc.subjectDFT
dc.subjectHF calculations
dc.subjectFTIR spectra
dc.titleEXPERIMENTAL AND QUANTUM CHEMICAL STUDIES OF 5-FLUOROISATIN-3-(N-CYCLOHEXYLTHIOSEMICARBAZONE) AND ITS METAL COMPLEXES
dc.typeArticle

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