Sinha L.Prasad O.Chand S.Sachan A.K.Pathak S.K.Shukla V.K.Karabacak M.Asiri A.M.2024-07-222024-07-22201413861425http://akademikarsiv.cbu.edu.tr:4000/handle/123456789/16583FT-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.EnglishAnisolesFlavoring AgentsModels, MolecularQuantum TheorySpectrophotometry, UltravioletSpectroscopy, Fourier Transform InfraredSpectrum Analysis, RamanChemical bondsElectronic propertiesMoleculesQuantum chemistryUltraviolet spectroscopyanetholeanisole derivativeflavoring agentDFTFlavoring substanceFT-RamanNBO analysisUV spectrumchemical structurechemistryinfrared spectroscopyquantum theoryRaman spectrometryultraviolet spectrophotometryElectric propertiesArticle10.1016/j.saa.2014.05.034