Determination of structural and vibrational spectroscopic features of neutral and anion forms of dinicotinic acid by using NMR, infrared and Raman experimental methods combined with DFT and HF

dc.contributor.authorKose E.
dc.contributor.authorBardak F.
dc.contributor.authorAtac A.
dc.contributor.authorKarabacak M.
dc.contributor.authorCipiloglu M.A.
dc.date.accessioned2024-07-22T08:19:10Z
dc.date.available2024-07-22T08:19:10Z
dc.date.issued2013
dc.description.abstractIn this study; the experimental (NMR, infrared and Raman) and theoretical (HF and DFT) analysis of dini-cotinic acid were presented. 1H and 13C NMR spectra were recorded in DMSO solution and chemical shifts were calculated by using the gauge-invariant atomic orbital (GiAO) method. The vibrational spectra of dinicotinic acid were recorded by FT-Raman and FT-iR spectra in the range of 4000-10 cm1 and 4000-400 cm 1, respectively. To determine the most stable neutral conformer of molecule, the selected torsion angle was changed every 10° and molecular energy profile was calculated from 0° to 360°. The geometrical parameters and energies were obtained for all conformers form from density functional theory (DFT/B3LYP) and HF with 6-311++G(d, p) basis set calculations. However, the results of the most stable neutral and two anion forms (anion1 and anion2 forms) of dinicotinic acid are reported here. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational wavenumbers, calculated with scaled quantum mechanics (SQM) method and PQS program. © 2013 Elsevier B.V. All rights reserved.
dc.identifier.DOI-ID10.1016/j.saa.2013.05.049
dc.identifier.issn13861425
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/17564
dc.language.isoEnglish
dc.publisherElsevier B.V.
dc.subjectChemical analysis
dc.subjectGeometry
dc.subjectHydrofluoric acid
dc.subjectInfrared radiation
dc.subjectIons
dc.subjectNuclear magnetic resonance
dc.subjectNuclear magnetic resonance spectroscopy
dc.subjectQuantum chemistry
dc.subjectQuantum theory
dc.subjectDft and hf
dc.subjectDinicotinic acid
dc.subjectExperimental methods
dc.subjectRaman
dc.subjectScaled Quantum Mechanics
dc.subjectSpectroscopic features
dc.subjectTotal energy distributions
dc.subjectVibrational wavenumbers
dc.subjectDensity functional theory
dc.titleDetermination of structural and vibrational spectroscopic features of neutral and anion forms of dinicotinic acid by using NMR, infrared and Raman experimental methods combined with DFT and HF
dc.typeArticle

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