DFT calculations and experimental FT-IR, FT-Raman, NMR, UV-Vis spectral studies of 3-fluorophenylboronic acid

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dc.contributor.authorKarabacak M.
dc.contributor.authorKose E.
dc.contributor.authorSas E.B.
dc.contributor.authorKurt M.
dc.contributor.authorAsiri A.M.
dc.contributor.authorAtac A.
dc.date.accessioned2024-07-22T08:13:55Z
dc.date.available2024-07-22T08:13:55Z
dc.date.issued2015
dc.description.abstractThe spectroscopic (FT-IR, FT-Raman, 1H and 13C NMR, UV-Vis), structural, electronic and thermodynamical properties of 3-fluorophenylboronic acid (C6H4FB(OH)2), 3FPBA) were submitted by using both experimental techniques and theoretical methods (quantum chemical calculations) in this work. The experimental infrared and Raman spectra were obtained in the region 4000-400 cm-1 and 3500-10 cm-1, respectively. The equilibrium geometry and vibrational spectra were calculated by using DFT (B3LYP) with 6-311++G(d,p) basis set. The vibrational wavenumbers were also corrected with scale factor to take better results for the calculated data. The total energy distributions (TED) of the vibrational modes were performed for the assignments of the title molecule by using scaled quantum mechanics (SQM) method. The NMR chemical shifts (1H and 13C) were recorded in DMSO solution. The 1H and 13C NMR spectra were computed by using the gauge-invariant atomic orbital (GIAO) method, showing a good agreement with the experimental ones. The last one UV-Vis absorption spectra were analyzed in two solvents (ethanol and water), saved in the range of 200-400 nm. In addition these, HOMO and LUMO energies, the excitation energies, density of states (DOS) diagrams, thermodynamical properties and molecular electrostatic potential surface (MEPs) were presented. Nonlinear optical (NLO) properties and thermodynamic features were performed. The experimental results are combined with the theoretical calculations using DFT calculations to fortification of the paper. At the end of this work, the results were proved our paper had been indispensable for the literature backing. © 2014 Elsevier B.V. All rights reserved.
dc.identifier.DOI-ID10.1016/j.saa.2014.08.141
dc.identifier.issn13861425
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/16447
dc.language.isoEnglish
dc.publisherElsevier
dc.subjectBoronic Acids
dc.subjectCarbon-13 Magnetic Resonance Spectroscopy
dc.subjectDimerization
dc.subjectElectrons
dc.subjectMagnetic Resonance Spectroscopy
dc.subjectModels, Molecular
dc.subjectMolecular Conformation
dc.subjectNonlinear Dynamics
dc.subjectOptical Phenomena
dc.subjectProton Magnetic Resonance Spectroscopy
dc.subjectQuantum Theory
dc.subjectSpectrophotometry, Ultraviolet
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectSpectrum Analysis, Raman
dc.subjectStatic Electricity
dc.subjectThermodynamics
dc.subjectVibration
dc.subjectNuclear magnetic resonance spectroscopy
dc.subjectOrganic solvents
dc.subjectPraseodymium compounds
dc.subjectQuantum chemistry
dc.subjectQuantum theory
dc.subjectRaman scattering
dc.subjectSpectroscopic analysis
dc.subjectUltraviolet spectroscopy
dc.subjectWater absorption
dc.subjectboronic acid derivative
dc.subjectDensity of state
dc.subjectFTIR and FT-Raman spectra
dc.subjectInfrared and Raman spectra
dc.subjectMolecular electrostatic potentials
dc.subjectNmr and uv spectrum
dc.subjectNonlinear optical properties
dc.subjectQuantum chemical calculations
dc.subjectTotal energy distributions
dc.subjectcarbon nuclear magnetic resonance
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectconformation
dc.subjectdimerization
dc.subjectelectron
dc.subjectinfrared spectroscopy
dc.subjectlight related phenomena
dc.subjectnonlinear system
dc.subjectnuclear magnetic resonance spectroscopy
dc.subjectproton nuclear magnetic resonance
dc.subjectquantum theory
dc.subjectRaman spectrometry
dc.subjectstatic electricity
dc.subjectthermodynamics
dc.subjectultraviolet spectrophotometry
dc.subjectvibration
dc.subjectDensity functional theory
dc.titleDFT calculations and experimental FT-IR, FT-Raman, NMR, UV-Vis spectral studies of 3-fluorophenylboronic acid
dc.typeArticle

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