The spectroscopic and quantum chemical studies of 3,4-difluoroaniline

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dc.contributor.authorKose E.
dc.contributor.authorKarabacak M.
dc.contributor.authorAtac A.
dc.date.accessioned2024-07-22T08:13:25Z
dc.date.available2024-07-22T08:13:25Z
dc.date.issued2015
dc.description.abstractSpectroscopic and structural investigations of 3,4-difluoroaniline molecule are presented by using experimental (FT-IR, FT-Raman, 1H and 13C NMR, and UV-Vis) techniques and theoretical (DFT approach) calculations. FT-IR and FT-Raman spectra of 3,4-difluoroaniline molecule are recorded in the region 4000-400 cm-1 and 3500-10 cm-1 in the liquid phase, respectively. The NMR chemical shifts (1H and 13C) are recorded in chloroform-d solution. The UV absorption spectra of 3,4-difluoroaniline dissolved in ethanol and water are recorded in the range of 200-400 nm. Experimental results are supported with the following theoretical calculations; the optimized geometry and vibrational (FT-IR and FT-Raman) spectra are carried out by DFT (B3LYP)/6-311++G(d,p) basis set calculations. The nuclear magnetic resonance spectra (1H and 13C NMR) are obtained by using the gauge-invariant atomic orbital method. Moreover, electronic characteristics, such as HOMO and LUMO energies, density of state diagrams, and molecular electrostatic potential surface are investigated. Nonlinear optical properties and thermodynamic features are also outlined theoretically. An excellent correlation of theoretical and experimental results provides a detailed description of the structural and physicochemical properties of the molecule. Thus, this work leads to a deep understanding of the characteristics of di-substituted aniline derivatives. © 2015 Elsevier B.V.All rights reserved.
dc.identifier.DOI-ID10.1016/j.saa.2015.01.079
dc.identifier.issn13861425
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/16338
dc.language.isoEnglish
dc.publisherElsevier
dc.subjectAniline Compounds
dc.subjectModels, Molecular
dc.subjectMolecular Structure
dc.subjectQuantum Theory
dc.subjectSpectrophotometry, Ultraviolet
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectSpectrum Analysis, Raman
dc.subjectThermodynamics
dc.subjectMagnetic resonance spectroscopy
dc.subjectMolecules
dc.subjectNonlinear optics
dc.subjectNuclear magnetic resonance spectroscopy
dc.subjectOptical properties
dc.subjectPraseodymium compounds
dc.subjectQuantum chemistry
dc.subjectUltraviolet spectroscopy
dc.subjectWater absorption
dc.subject3,4-difluoroaniline
dc.subjectaniline derivative
dc.subject3 4-difluoroaniline
dc.subjectDensity of state
dc.subjectDFT
dc.subjectFT-Raman
dc.subjectNmr and uv spectrum
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectinfrared spectroscopy
dc.subjectquantum theory
dc.subjectRaman spectrometry
dc.subjectthermodynamics
dc.subjectultraviolet spectrophotometry
dc.subjectNuclear magnetic resonance
dc.titleThe spectroscopic and quantum chemical studies of 3,4-difluoroaniline
dc.typeArticle

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