Quantum chemical calculation (electronic and topologic) and experimental (FT-IR, FT-Raman and UV) analysis of isonicotinic acid N-oxide

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dc.contributor.authorKaraca C.
dc.contributor.authorAtac A.
dc.contributor.authorKarabacak M.
dc.date.accessioned2024-07-22T08:13:28Z
dc.date.available2024-07-22T08:13:28Z
dc.date.issued2015
dc.description.abstractIn this work, the molecular conformation, vibrational and electronic analysis of isonicotinic acid N-oxide (iso-NANO) were presented in the ground state using experimental techniques (FT-IR, FT-Raman and UV) and density functional theory (DFT) employing B3LYP exchange correlation with the 6-311++G(d,p) basis set. The geometry optimization and energies associated possible two conformers (Rot-I and Rot-II) were computed. The vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. The obtained structures were analyzed with the Atoms in Molecules (AIMs) methodology. The computational results diagnose the most stable conformer of iso-NANO as the Rot-I form. Total density of state (TDOS) and partial density of state (PDOS) and also overlap population density of state (OPDOS) diagrams analysis for the most stable conformer (Rot-I) were calculated using the same method. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures were calculated. As a result, the optimized geometry and calculated spectroscopic data show a good agreement with the experimental results. © 2014 Elsevier B.V. All rights reserved.
dc.identifier.DOI-ID10.1016/j.saa.2014.12.084
dc.identifier.issn13861425
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/16346
dc.language.isoEnglish
dc.publisherElsevier
dc.subjectElectrons
dc.subjectIsonicotinic Acids
dc.subjectModels, Molecular
dc.subjectOxides
dc.subjectQuantum Theory
dc.subjectSpectrophotometry, Ultraviolet
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectSpectrum Analysis, Raman
dc.subjectCarboxylic acids
dc.subjectComputation theory
dc.subjectDensity functional theory
dc.subjectGround state
dc.subjectPopulation statistics
dc.subjectPyridine
dc.subjectQuantum chemistry
dc.subjectQuantum theory
dc.subjectSpecific heat
dc.subjectUltraviolet spectroscopy
dc.subjectVibration analysis
dc.subjectisonicotinic acid
dc.subjectoxide
dc.subjectDensity of state
dc.subjectDFT
dc.subjectHomo-lumo
dc.subjectInfrared and Raman spectra
dc.subjectN-Oxides
dc.subjectUV spectrum
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectelectron
dc.subjectinfrared spectroscopy
dc.subjectquantum theory
dc.subjectRaman spectrometry
dc.subjectultraviolet spectrophotometry
dc.subjectChemical analysis
dc.titleQuantum chemical calculation (electronic and topologic) and experimental (FT-IR, FT-Raman and UV) analysis of isonicotinic acid N-oxide
dc.typeArticle

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