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dc.contributor.authorAlver, Özgür
dc.contributor.authorDikmen, Gökhan
dc.date.accessioned2019-10-20T09:02:42Z
dc.date.available2019-10-20T09:02:42Z
dc.date.issued2016
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.urihttps://dx.doi.org/10.1016/j.molstruc.2015.11.041
dc.identifier.urihttps://hdl.handle.net/11421/16489
dc.descriptionWOS: 000370086900013en_US
dc.description.abstractPossible stable conformers, geometrical molecular structures, vibrational properties as well as band assignments, nuclear magnetic shielding tensors of 2-Fluoro-3-Methylpyridine-5-Boronic Acid (2F3MP5BA) were studied experimentally and theoretically using FT-IR, Raman, (CP/MAS) NMR and XRD spectroscopic methods. FT-IR and Raman spectra were evaluated in the region of 3500-400 cm(-1), and 3200-400 cm(-1), respectively. The optimized geometric structures, vibrational wavenumbers and nuclear magnetic shielding tensors were examined using Becke-3 Lee-Yang-Parr (B3LYP) hybrid density functional theory method with 6-311++G(d, p) basis set. H-1,C-13 NMR chemical shifts were calculated using the gauge invariant atomic orbital (GIAO) method. H-1, C-13, APT and HETCOR NMR experiments of title molecule were carried out in DMSO solution. C-13 CP/MAS NMR measurement was done with 4 mm zirconium rotor and glycine was used as an external standard. Single crystal of 2F3MP5BA was also prepared for XRD measurements. Assignments of vibrational wavenumbers were also strengthened by calculating the total energy distribution (TED) values using scaled quantum mechanical (SQM) methoden_US
dc.language.isoengen_US
dc.publisherElsevier Science BVen_US
dc.relation.isversionof10.1016/j.molstruc.2015.11.041en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject2-Fluoro-3-Methylpyridine-5-Boronic Aciden_US
dc.subjectNmren_US
dc.subjectInfrared And Raman Spectraen_US
dc.subjectVibrational Wavenumbersen_US
dc.subjectDften_US
dc.titleStructure analysis and spectroscopic characterization of 2-Fluoro-3-Methylpyridine-5-Boronic Acid with experimental (FT-IR, Raman, NMR and XRD) techniques and quantum chemical calculationsen_US
dc.typearticleen_US
dc.relation.journalJournal of Molecular Structureen_US
dc.contributor.departmentAnadolu Üniversitesi, Fen Fakültesi, Fizik Bölümüen_US
dc.identifier.volume1108en_US
dc.identifier.startpage103en_US
dc.identifier.endpage111en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.contributor.institutionauthorAlver, Özgür


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