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dc.contributor.authorAlver, Özgür
dc.contributor.authorParlak, Cemal
dc.contributor.authorŞenyel, Mustafa
dc.date.accessioned2019-10-19T11:17:44Z
dc.date.available2019-10-19T11:17:44Z
dc.date.issued2007
dc.identifier.issn1386-1425
dc.identifier.urihttps://dx.doi.org/10.1016/j.saa.2006.08.035
dc.identifier.urihttps://hdl.handle.net/11421/11835
dc.descriptionWOS: 000247452400037en_US
dc.descriptionPubMed ID: 17110160en_US
dc.description.abstractFF-IR and H-1, C-13, DEPT, COSY, NOESY, HETCOR, INADEQUATE NMR spectra of 1-phenylpiperazine (pp) have been reported for the first time except for its H-1 NMR spectrum. The vibrational frequencies and H-1, C-13 NMR chemical shifts of pp (C10H14N2) have been calculated by means of the Hartree-Fock (HF) and Becke-Lee-Yang-Parr (BLYP) or Becke-3-Lee-Yang-Parr (B3LYP) density functional methods with 6-31 G(d) and 6-31 G(d,p) basis sets, respectively. Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is superior to the scaled HF and BLYP approach for predicting vibrational frequencies and NMR propertiesen_US
dc.language.isoengen_US
dc.publisherPergamon-Elsevier Science LTDen_US
dc.relation.isversionof10.1016/j.saa.2006.08.035en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject1-Phenylpiperazineen_US
dc.subjectIr Spectrumen_US
dc.subjectNmr Spectraen_US
dc.subjectHfen_US
dc.subjectDften_US
dc.titleFT-IR and NMR investigation of 1-phenylpiperazine: A combined experimental and theoretical studyen_US
dc.typearticleen_US
dc.relation.journalSpectrochimica Acta Part A-Molecular and Biomolecular Spectroscopyen_US
dc.contributor.departmentAnadolu Üniversitesi, Bitki, İlaç ve Bilimsel Araştırmalar Merkezien_US
dc.identifier.volume67en_US
dc.identifier.issue3.Nisen_US
dc.identifier.startpage793en_US
dc.identifier.endpage801en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.contributor.institutionauthorAlver, Özgür
dc.contributor.institutionauthorŞenyel, Mustafa


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