Molecular structure (monomeric and dimeric structure) and HOMO-LUMO analysis of 2-aminonicotinic acid: A comparison of calculated spectroscopic properties with FT-IR and UV-vis

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dc.contributor.authorKarabacak M.
dc.contributor.authorKose E.
dc.contributor.authorAtac A.
dc.date.accessioned2024-07-22T08:19:36Z
dc.date.available2024-07-22T08:19:36Z
dc.date.issued2012
dc.description.abstractThe experimental (UV-vis and FT-IR) and theoretical study of 2-aminonicotinic acid (C 6H 6N 2O 2) was presented in this work. The ultraviolet absorption spectrum of title molecule that dissolved in ethanol and water were examined in the range of 200-400 nm. The FT-IR spectrum of the title molecule in the solid state were recorded in the region of 400-4000 cm -1. The geometrical parameters and energies of 2-aminonicotinic acid have been obtained for all four conformers/isomers (C1, C2, C3, C4) from DFT (B3LYP) with 6-311++G(d,p) basis set calculations. C1 form has been identified the most stable conformer due to computational results. Therefore, spectroscopic properties have been searched for the most stable form of the molecule. The vibrational frequencies were calculated and scaled values were compared with experimental FT-IR spectrum. The complete assignments were performed based on the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Also the molecular structures, vibrational frequencies, infrared intensities were calculated for a pair of molecules linked by the intermolecular OH⋯O hydrogen bond. Moreover, the thermodynamic properties of the studied compound at different temperatures were calculated. Besides, charge transfer occurring in the molecule between HOMO and LUMO energies, frontier energy gap, molecular electrostatic potential (MEP) were calculated and presented. The spectroscopic and theoretical results are compared to the corresponding properties for monomer and dimer of C1 conformer. The optimized bond lengths, bond angles, calculated frequencies and electronic transitions showed the agreement with the experimental results. © 2012 Elsevier B.V. All rights reserved.
dc.identifier.DOI-ID10.1016/j.saa.2012.01.072
dc.identifier.issn13861425
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/17761
dc.language.isoEnglish
dc.subjectDimerization
dc.subjectModels, Molecular
dc.subjectNicotinic Acids
dc.subjectQuantum Theory
dc.subjectSpectrophotometry, Ultraviolet
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectCharge transfer
dc.subjectEthanol
dc.subjectHydrogen bonds
dc.subjectMolecular structure
dc.subjectMolecules
dc.subjectQuantum theory
dc.subjectSpectroscopic analysis
dc.subject2 aminonicotinic acid
dc.subject2-aminonicotinic acid
dc.subjectnicotinic acid derivative
dc.subjectBasis sets
dc.subjectBond angle
dc.subjectComputational results
dc.subjectDFT
dc.subjectDimeric structure
dc.subjectElectronic transition
dc.subjectFT-IR spectrum
dc.subjectGeometrical parameters
dc.subjectInfrared intensity
dc.subjectIntermolecular hydrogen bonds
dc.subjectLUMO energy
dc.subjectMolecular electrostatic potentials
dc.subjectScaled Quantum Mechanics
dc.subjectSpectroscopic property
dc.subjectStable conformers
dc.subjectStable form
dc.subjectTheoretical result
dc.subjectTheoretical study
dc.subjectTotal energy distributions
dc.subjectUltraviolet absorption spectrum
dc.subjectVibrational modes
dc.subjectarticle
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectcomparative study
dc.subjectdimerization
dc.subjectinfrared spectroscopy
dc.subjectquantum theory
dc.subjectultraviolet spectrophotometry
dc.subjectDimers
dc.titleMolecular structure (monomeric and dimeric structure) and HOMO-LUMO analysis of 2-aminonicotinic acid: A comparison of calculated spectroscopic properties with FT-IR and UV-vis
dc.typeArticle

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