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dc.contributor.authorKarabacak M.
dc.contributor.authorSinha L.
dc.contributor.authorPrasad O.
dc.contributor.authorAsiri A.M.
dc.contributor.authorCinar M.
dc.contributor.authorShukla V.K.
dc.date.accessioned20.04.201910:49:12
dc.date.accessioned2019-04-20T21:44:10Z
dc.date.available20.04.201910:49:12
dc.date.available2019-04-20T21:44:10Z
dc.date.issued2014
dc.identifier.issn1386-1425
dc.identifier.urihttps://dx.doi.org/10.1016/j.saa.2013.12.015
dc.identifier.urihttps://hdl.handle.net/20.500.12403/786
dc.description.abstractExtensive 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 1 H, 13 C 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.en_US
dc.language.isoengen_US
dc.relation.isversionof10.1016/j.saa.2013.12.015
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject3,5-Dimethyl-4-methoxybenzoic acid
dc.subjectDFT
dc.subjectFT-IR and FT-Raman spectra
dc.subjectNLO and NBO analysis
dc.subjectUV and NMR spectra
dc.subjectDFT
dc.subjectElectronic absorption spectra
dc.subjectFTIR and FT-Raman spectra
dc.subjectGauge-including atomic orbitals
dc.subjectHyperconjugative interactions
dc.subjectNatural bond orbital analysis
dc.subjectNBO analysis
dc.subjectNMR spectrum
dc.subjectChemical bonds
dc.subjectNuclear magnetic resonance spectroscopy
dc.subjectQuantum chemistry
dc.subjectDimers
dc.subject2 methoxybenzoic acid
dc.subject2-methoxybenzoic acid
dc.subjecthydroxybenzoic acid derivative
dc.subjectsalicylic acid derivative
dc.subject3,5-Dimethyl-4-methoxybenzoic acid
dc.subjectarticle
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectDFT
dc.subjectdimerization
dc.subjectFT-IR and FT-Raman spectra
dc.subjectinfrared spectroscopy
dc.subjectmethylation
dc.subjectNLO and NBO analysis
dc.subjectnuclear magnetic resonance spectroscopy
dc.subjectquantum theory
dc.subjectRaman spectrometry
dc.subjectultraviolet spectrophotometry
dc.subjectUV and NMR spectra
dc.subject3,5-Dimethyl-4-methoxybenzoic acid
dc.subjectDFT
dc.subjectFT-IR and FT-Raman spectra
dc.subjectNLO and NBO analysis
dc.subjectUV and NMR spectra
dc.subjectDimerization
dc.subjectHydroxybenzoate Ethers
dc.subjectMagnetic Resonance Spectroscopy
dc.subjectMethylation
dc.subjectModels, Molecular
dc.subjectQuantum Theory
dc.subjectSalicylates
dc.subjectSpectrophotometry, Ultraviolet
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectSpectrum Analysis, Raman
dc.subject3,5-Dimethyl-4-methoxybenzoic acid
dc.subjectDFT
dc.subjectFT-IR and FT-Raman spectra
dc.subjectNLO and NBO analysis
dc.subjectUV and NMR spectra
dc.subjectDFT
dc.subjectElectronic absorption spectra
dc.subjectFTIR and FT-Raman spectra
dc.subjectGauge-including atomic orbitals
dc.subjectHyperconjugative interactions
dc.subjectNatural bond orbital analysis
dc.subjectNBO analysis
dc.subjectNMR spectrum
dc.subjectChemical bonds
dc.subjectNuclear magnetic resonance spectroscopy
dc.subjectQuantum chemistry
dc.subjectDimers
dc.subject2 methoxybenzoic acid
dc.subject2-methoxybenzoic acid
dc.subjecthydroxybenzoic acid derivative
dc.subjectsalicylic acid derivative
dc.subject3,5-Dimethyl-4-methoxybenzoic acid
dc.subjectarticle
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectDFT
dc.subjectdimerization
dc.subjectFT-IR and FT-Raman spectra
dc.subjectinfrared spectroscopy
dc.subjectmethylation
dc.subjectNLO and NBO analysis
dc.subjectnuclear magnetic resonance spectroscopy
dc.subjectquantum theory
dc.subjectRaman spectrometry
dc.subjectultraviolet spectrophotometry
dc.subjectUV and NMR spectra
dc.subject3,5-Dimethyl-4-methoxybenzoic acid
dc.subjectDFT
dc.subjectFT-IR and FT-Raman spectra
dc.subjectNLO and NBO analysis
dc.subjectUV and NMR spectra
dc.subjectDimerization
dc.subjectHydroxybenzoate Ethers
dc.subjectMagnetic Resonance Spectroscopy
dc.subjectMethylation
dc.subjectModels, Molecular
dc.subjectQuantum Theory
dc.subjectSalicylates
dc.subjectSpectrophotometry, Ultraviolet
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectSpectrum Analysis, Raman
dc.titleFT-IR, FT-Raman, NMR, UV and quantum chemical studies on monomeric and dimeric conformations of 3,5-dimethyl-4-methoxybenzoic aciden_US
dc.typearticleen_US
dc.relation.journalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopyen_US
dc.contributor.departmentBayburt Universityen_US
dc.contributor.authorID23060992300
dc.contributor.authorID55765510300
dc.contributor.authorID8702796400
dc.contributor.authorID6701506021
dc.contributor.authorID15764678000
dc.contributor.authorID55998540400
dc.identifier.volume123
dc.identifier.startpage352
dc.identifier.endpage362
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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