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dc.contributor.authorTursun, Mahir
dc.contributor.authorRhyman, Lydia
dc.contributor.authorParlak, Cemal
dc.contributor.authorRamasami, Ponnadurai
dc.contributor.authorŞenyel, Mustafa
dc.date.accessioned2019-10-20T09:14:00Z
dc.date.available2019-10-20T09:14:00Z
dc.date.issued2015
dc.identifier.issn1386-1425
dc.identifier.urihttps://dx.doi.org/10.1016/j.saa.2014.11.092
dc.identifier.urihttps://hdl.handle.net/11421/17124
dc.descriptionWOS: 000350076700024en_US
dc.descriptionPubMed ID: 25556341en_US
dc.description.abstractThe effects of halogen and solvent on the conformation and NH stretching of 1,1-dihalogeno-heptan-1amines [CH3(CH2)(5)CX2NH2: X = F, Cl or Br] were investigated using the density functional theory method. The functional used was B3LYP employing the 6-31++G(d,p) basis set for all atoms. Computations were carried out for ten possible conformational isomers of the compounds, in the gas phase and both in a non-polar solvent (benzene) and in a polar solvent (methanol). This research work indicates that both the halogen and the medium affect conformational preference, geometrical parameters and NH vibrational frequency. The findings of this work can be useful to those systems involving changes in the conformations analogous to the compounds studieden_US
dc.language.isoengen_US
dc.publisherPergamon-Elsevier Science LTDen_US
dc.relation.isversionof10.1016/j.saa.2014.11.092en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject1,1-Dihalogeno-Heptan-1-Aminesen_US
dc.subjectDften_US
dc.subjectNh Stretchingen_US
dc.subjectHalogen Effecten_US
dc.subjectSolvent Effecten_US
dc.titleConformation and NH stretching of 1,1-dihalogenoheptan-1-amines[CH3(CH2)(5)CX2NH2; X = F, Cl or Br]: Halogen and solvent effectsen_US
dc.typearticleen_US
dc.relation.journalSpectrochimica Acta Part A-Molecular and Biomolecular Spectroscopyen_US
dc.contributor.departmentAnadolu Üniversitesi, Fen Fakültesi, Fizik Bölümüen_US
dc.identifier.volume139en_US
dc.identifier.startpage171en_US
dc.identifier.endpage178en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.contributor.institutionauthorŞenyel, Mustafa


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