FT-IR, FT-Raman and UV spectroscopic investigation, electronic properties, electric moments, and NBO analysis of anethole using quantum chemical calculations

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dc.contributor.authorSinha L.
dc.contributor.authorPrasad O.
dc.contributor.authorChand S.
dc.contributor.authorSachan A.K.
dc.contributor.authorPathak S.K.
dc.contributor.authorShukla V.K.
dc.contributor.authorKarabacak M.
dc.contributor.authorAsiri A.M.
dc.date.accessioned2024-07-22T08:14:29Z
dc.date.available2024-07-22T08:14:29Z
dc.date.issued2014
dc.description.abstractFT-IR and FT-Raman spectra of anethole (1-Methoxy-4-(1-propenyl)benzene), a flavoring agent of commercial value, have been recorded in the regions 4000-400 and 4000-100 cm-1 respectively. The structure of the title molecule has been optimized and the structural parameters have been calculated by DFT/B3LYP method with 6-311++G(d,p) basis set. The fundamental vibrational wavenumbers as well as their intensities were calculated and a good agreement between observed and scaled calculated wavenumbers has been achieved. UV-Vis spectrum of the title compound was recorded in the region 200-500 nm and the electronic properties such as HOMO and LUMO energies and associated energy gap were calculated by Time dependent-density functional theory (TD-DFT) approach. Nonlinear optical (NLO) study divulges the nonlinear properties of the molecule. Stability of the title molecule arising from hyper-conjugative interactions and charge delocalization has been investigated using natural bond orbital (NBO) analysis. The theoretical results were found to be in coherence with the measured experimental data. © 2014 Elsevier B.V. All rights reserved.
dc.identifier.DOI-ID10.1016/j.saa.2014.05.034
dc.identifier.issn13861425
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/16583
dc.language.isoEnglish
dc.publisherElsevier
dc.subjectAnisoles
dc.subjectFlavoring Agents
dc.subjectModels, Molecular
dc.subjectQuantum Theory
dc.subjectSpectrophotometry, Ultraviolet
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectSpectrum Analysis, Raman
dc.subjectChemical bonds
dc.subjectElectronic properties
dc.subjectMolecules
dc.subjectQuantum chemistry
dc.subjectUltraviolet spectroscopy
dc.subjectanethole
dc.subjectanisole derivative
dc.subjectflavoring agent
dc.subjectDFT
dc.subjectFlavoring substance
dc.subjectFT-Raman
dc.subjectNBO analysis
dc.subjectUV spectrum
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectinfrared spectroscopy
dc.subjectquantum theory
dc.subjectRaman spectrometry
dc.subjectultraviolet spectrophotometry
dc.subjectElectric properties
dc.titleFT-IR, FT-Raman and UV spectroscopic investigation, electronic properties, electric moments, and NBO analysis of anethole using quantum chemical calculations
dc.typeArticle

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