Karabacak M.Sinha L.Prasad O.Asiri A.M.Cinar M.Shukla V.K.2024-07-222024-07-22201413861425http://akademikarsiv.cbu.edu.tr:4000/handle/123456789/16731Extensive spectroscopic investigations along with theoretical quantum chemical studies on 3,5-dimethyl-4-methoxybenzoic acid (DMMBA) have been consummated. The fundamental vibrational transitions were addressed by experimental FT-IR (4000-400 cm-1) and FT-Raman (4000-10 cm -1) techniques and density functional calculations at B3LYP/6-311++G(d,p) and B3LYP/6-311++G(df,pd) levels of theory. The 1H, 13C and DEPT 135 NMR spectra of studied compound were recorded in deuterated dimethylsulfoxide (DMSO-d6), and compared with computed data obtained by using gauge including atomic orbital (GIAO) method. The electronic absorption spectra in methanol and ethanol solution were evaluated in the range of 200-400 nm, and TD-DFT method was chosen for computational study. The spectroscopic and theoretical results were compared to the corresponding properties for monomer and dimer structures for the most stable conformer. Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Moreover, the thermodynamic and nonlinear optical (NLO) properties were evaluated. © 2013 Elsevier B.V. All rights reserved.EnglishDimerizationHydroxybenzoate EthersMagnetic Resonance SpectroscopyMethylationModels, MolecularQuantum TheorySalicylatesSpectrophotometry, UltravioletSpectroscopy, Fourier Transform InfraredSpectrum Analysis, RamanChemical bondsNuclear magnetic resonance spectroscopyQuantum chemistry3,5-Dimethyl-4-methoxybenzoic acidDFTFT-IR and FT-Raman spectraNLO and NBO analysisUV and NMR spectra2 methoxybenzoic acid2-methoxybenzoic acidhydroxybenzoic acid derivativesalicylic acid derivativeDFTElectronic absorption spectraFTIR and FT-Raman spectraGauge-including atomic orbitalsHyperconjugative interactionsNatural bond orbital analysisNBO analysisNMR spectrum3,5-Dimethyl-4-methoxybenzoic acidarticlechemical structurechemistryDFTdimerizationFT-IR and FT-Raman spectrainfrared spectroscopymethylationNLO and NBO analysisnuclear magnetic resonance spectroscopyquantum theoryRaman spectrometryultraviolet spectrophotometryUV and NMR spectraDimersArticle10.1016/j.saa.2013.12.015