Calculated on 1H and 13C NMR Chemical Shifts of 2,4-Difluorobenzaldehyde Isonicotinoylhydrazone and 2,3-Dichlorobenzaldehyde Isonicotinoylhydrazone with GIAO, IGAIM, and CSGT Models

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dc.contributor.authorGuenay, N.
dc.contributor.authorTarcan, E.
dc.contributor.authorAvci, D.
dc.contributor.authorCoemert, H.
dc.contributor.authorEsmer, K.
dc.contributor.authorAtalay, Y.
dc.date.accessioned2024-03-13T10:30:35Z
dc.date.available2024-03-13T10:30:35Z
dc.date.issued2009
dc.departmentİstanbul Beykent Üniversitesien_US
dc.description.abstractThe H-1 and C-13 NMR chemical shifts of the 2,4-difluorobenzaldehyde isonicotinoylhydrazone (I) and 2,3-dichlorobenzaidehyde isonicotinoylhydrazone (II) were determined with the help of full spectral analysis. The geometry and electronic structure of the title compounds were investigated at both the ab initio Hartree-Fock and the B3LYP levels with 6-31+G(d,p) basis set. The NMR data were calculated by means of the CIAO, CSGT, and IGAIM methods. All quantum-chemical calculations, including those of NMR data, were performed by ab initio level HF and DFT methods. Excellent agreement between the theoretical and experimental results was found for the HF level H-1 and C-13 chemical shifts. The parameters of molecular geometry and H-1 and C-13 chemical shift values of the title compounds (I, II) in the ground state have been calculated and and compared with corresponding experimental result. (C) 2009 Wiley Periodicals, Inc, Concepts Magn Reson Part A 34A: 297-304, 2009.en_US
dc.identifier.doi10.1002/cmr.a.20146
dc.identifier.endpage304en_US
dc.identifier.issn1546-6086
dc.identifier.issn1552-5023
dc.identifier.issue5en_US
dc.identifier.scopus2-s2.0-77952052920en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage297en_US
dc.identifier.urihttps://doi.org/10.1002/cmr.a.20146
dc.identifier.urihttps://hdl.handle.net/20.500.12662/3442
dc.identifier.volume34Aen_US
dc.identifier.wosWOS:000270799500003en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherWiley-Hindawien_US
dc.relation.ispartofConcepts In Magnetic Resonance Part Aen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectDFTen_US
dc.subjectHFen_US
dc.subjectNMR spectraen_US
dc.subject2,3,4-difluorobenzaldehyde isonicotinoylhydrazoneen_US
dc.subjectcrystal structureen_US
dc.titleCalculated on 1H and 13C NMR Chemical Shifts of 2,4-Difluorobenzaldehyde Isonicotinoylhydrazone and 2,3-Dichlorobenzaldehyde Isonicotinoylhydrazone with GIAO, IGAIM, and CSGT Modelsen_US
dc.typeArticleen_US

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