Molecular structure investigation of neutral, dimer and anion forms of 3,4-pyridinedicarboxylic acid: A combined experimental and theoretical study

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dc.contributor.authorKarabacak M.
dc.contributor.authorBilgili S.
dc.contributor.authorAtac A.
dc.date.accessioned2024-07-22T08:13:52Z
dc.date.available2024-07-22T08:13:52Z
dc.date.issued2015
dc.description.abstractIn this study, the structural and vibrational analysis of 3,4-pyridinedicarboxylic acid (3,4-PDCA) are presented using experimental techniques as FT-IR, FT-Raman, NMR, UV and quantum chemical calculations. FT-IR and FT-Raman spectra of 3,4-pyridinedicarboxylic acid in the solid phase are recorded in the region 4000-400 cm-1 and 4000-50 cm-1, respectively. The geometrical parameters and energies of all different and possible monomer, dimer, anion-1 and anion-2 conformers of 3,4-PDCA are obtained from Density Functional Theory (DFT) with B3LYP/6-311++G(d,p) basis set. There are sixteen conformers (C1C16) for this molecule (neutral form). The most stable conformer of 3,4-PDCA is the C1 conformer. The complete assignments are performed on the basis of the total energy distribution (TED) of the vibrational modes calculated with scaled quantum mechanics (SQM) method. 1H and 13C NMR spectra are recorded and the chemical shifts are calculated by using DFT/B3LYP methods with 6-311++G(d,p) basis set. The UV absorption spectrum of the studied compound is recorded in the range of 200-400 nm by dissolved in ethanol. The optimized geometric parameters were compared with experimental data via the X-ray results derived from complexes of this molecule. In addition these, molecular electrostatic potential (MEP), thermodynamic and electronic properties, HOMO-LUMO energies and Mulliken atomic charges, are performed. © 2014 Elsevier B.V. All rights reserved.
dc.identifier.DOI-ID10.1016/j.saa.2014.06.130
dc.identifier.issn13861425
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/16430
dc.language.isoEnglish
dc.publisherElsevier
dc.subjectAnions
dc.subjectCarbon-13 Magnetic Resonance Spectroscopy
dc.subjectCarboxylic Acids
dc.subjectDimerization
dc.subjectEntropy
dc.subjectModels, Molecular
dc.subjectMolecular Conformation
dc.subjectNonlinear Dynamics
dc.subjectOptical Phenomena
dc.subjectProton Magnetic Resonance Spectroscopy
dc.subjectPyridines
dc.subjectQuantum Theory
dc.subjectSpectrophotometry, Ultraviolet
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectSpectrum Analysis, Raman
dc.subjectStatic Electricity
dc.subjectVibration
dc.subjectAbsorption spectroscopy
dc.subjectChemical analysis
dc.subjectElectronic properties
dc.subjectIons
dc.subjectMolecules
dc.subjectNuclear magnetic resonance spectroscopy
dc.subjectQuantum chemistry
dc.subjectQuantum theory
dc.subjectUltraviolet spectroscopy
dc.subject3,4-pyridinedicarboxylic acid
dc.subjectanion
dc.subjectcarboxylic acid
dc.subjectpyridine derivative
dc.subjectDFT
dc.subjectFT-Raman
dc.subjectFTIR and FT-Raman spectra
dc.subjectMolecular electrostatic potentials
dc.subjectNmr and uv spectrum
dc.subjectQuantum chemical calculations
dc.subjectScaled Quantum Mechanics
dc.subjectTotal energy distributions
dc.subjectcarbon nuclear magnetic resonance
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectconformation
dc.subjectdimerization
dc.subjectentropy
dc.subjectinfrared spectroscopy
dc.subjectlight related phenomena
dc.subjectnonlinear system
dc.subjectproton nuclear magnetic resonance
dc.subjectquantum theory
dc.subjectRaman spectrometry
dc.subjectstatic electricity
dc.subjectultraviolet spectrophotometry
dc.subjectvibration
dc.subjectDimers
dc.titleMolecular structure investigation of neutral, dimer and anion forms of 3,4-pyridinedicarboxylic acid: A combined experimental and theoretical study
dc.typeArticle

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