The spectroscopic (FT-IR, FT-Raman, dispersive Raman and NMR) study of ethyl-6-chloronicotinate molecule by combined density functional theory

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dc.contributor.authorKarabacak M.
dc.contributor.authorCalisir Z.
dc.contributor.authorKurt M.
dc.contributor.authorKose E.
dc.contributor.authorAtac A.
dc.date.accessioned2024-07-22T08:12:07Z
dc.date.available2024-07-22T08:12:07Z
dc.date.issued2016
dc.description.abstractIn this study, ethyl-6-chloronicotinate (E-6-ClN) molecule is recorded in the region 4000-400 cm- 1 and 3500-100 cm- 1 (FT-IR, FT-Raman and dispersive Raman, respectively) in the solid phase. 1H and 13C nuclear magnetic resonance (NMR) spectra are recorded in DMSO solution. The structural and spectroscopic data of the molecule are obtained for two possible isomers (S1 and S2) from DFT (B3LYP) with 6-311++G(d,p) basis set calculations. The geometry of the molecule is fully optimized, vibrational spectra are calculated and fundamental vibrations are assigned on the basis of the potential energy distribution (PED) of the vibrational modes. 1H and 13C NMR chemical shifts are calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, oscillator strengths, wavelengths, HOMO and LUMO energies, are performed by time-dependent density functional theory (TD-DFT). Total and partial density of state and overlap population density of state diagrams analysis are presented for E-6-ClN molecule. Furthermore, frontier molecular orbitals (FMO), molecular electrostatic potential, and thermodynamic features are performed. In addition to these, reduced density gradient of the molecule is performed and discussed. As a conclusion, the calculated results are compared with the experimental spectra of the title compound. The results of the calculations are applied to simulate the vibrational spectra of the molecule, which show excellent agreement with the observed ones. The theoretical and tentative results will give us a detailed description of the structural and physicochemical properties of the molecule. Natural bond orbital analysis is done to have more information stability of the molecule arising from charge delocalization, and to reveal the information regarding charge transfer within the molecules. © 2015 Elsevier B.V. All rights reserved.
dc.identifier.DOI-ID10.1016/j.saa.2015.09.007
dc.identifier.issn13861425
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/15926
dc.language.isoEnglish
dc.publisherElsevier
dc.subjectDimethyl Sulfoxide
dc.subjectElectrons
dc.subjectMagnetic Resonance Spectroscopy
dc.subjectModels, Molecular
dc.subjectMolecular Conformation
dc.subjectNicotinic Acids
dc.subjectNonlinear Dynamics
dc.subjectQuantum Theory
dc.subjectSolutions
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectSpectrum Analysis, Raman
dc.subjectStatic Electricity
dc.subjectThermodynamics
dc.subjectVibration
dc.subjectCharge transfer
dc.subjectChemical bonds
dc.subjectDispersion (waves)
dc.subjectElectronic properties
dc.subjectIsomers
dc.subjectMolecular orbitals
dc.subjectMolecules
dc.subjectNuclear magnetic resonance
dc.subjectNuclear magnetic resonance spectroscopy
dc.subjectOscillators (electronic)
dc.subjectPopulation statistics
dc.subjectPotential energy
dc.subjectQuantum chemistry
dc.subjectVibrational spectra
dc.subject6-chloronicotinic acid
dc.subjectdimethyl sulfoxide
dc.subjectnicotinic acid derivative
dc.subjectsolution and solubility
dc.subjectDFT and TD-DFT
dc.subjectEthyl-6-chloro-nicotinate
dc.subjectFT-Raman
dc.subjectMolecular electrostatic potentials
dc.subjectNLO NBO and MEP
dc.subjectNuclear magnetic resonance(NMR)
dc.subjectPotential energy distribution
dc.subjectTime dependent density functional theory
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectconformation
dc.subjectelectron
dc.subjectinfrared spectroscopy
dc.subjectnonlinear system
dc.subjectnuclear magnetic resonance spectroscopy
dc.subjectquantum theory
dc.subjectRaman spectrometry
dc.subjectsolution and solubility
dc.subjectstatic electricity
dc.subjectthermodynamics
dc.subjectvibration
dc.subjectDensity functional theory
dc.titleThe spectroscopic (FT-IR, FT-Raman, dispersive Raman and NMR) study of ethyl-6-chloronicotinate molecule by combined density functional theory
dc.typeArticle

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