FT-IR, FT-Raman, NMR, UV and quantum chemical studies on monomeric and dimeric conformations of 3,5-dimethyl-4-methoxybenzoic acid
Küçük Resim Yok
Tarih
2014
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Extensive 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.
Açıklama
Anahtar Kelimeler
3,5-Dimethyl-4-methoxybenzoic acid, DFT, FT-IR and FT-Raman spectra, NLO and NBO analysis, UV and NMR spectra, DFT, Electronic absorption spectra, FTIR and FT-Raman spectra, Gauge-including atomic orbitals, Hyperconjugative interactions, Natural bond orbital analysis, NBO analysis, NMR spectrum, Chemical bonds, Nuclear magnetic resonance spectroscopy, Quantum chemistry, Dimers, 2 methoxybenzoic acid, 2-methoxybenzoic acid, hydroxybenzoic acid derivative, salicylic acid derivative, 3,5-Dimethyl-4-methoxybenzoic acid, article, chemical structure, chemistry, DFT, dimerization, FT-IR and FT-Raman spectra, infrared spectroscopy, methylation, NLO and NBO analysis, nuclear magnetic resonance spectroscopy, quantum theory, Raman spectrometry, ultraviolet spectrophotometry, UV and NMR spectra, 3,5-Dimethyl-4-methoxybenzoic acid, DFT, FT-IR and FT-Raman spectra, NLO and NBO analysis, UV and NMR spectra, Dimerization, Hydroxybenzoate Ethers, Magnetic Resonance Spectroscopy, Methylation, Models, Molecular, Quantum Theory, Salicylates, Spectrophotometry, Ultraviolet, Spectroscopy, Fourier Transform Infrared, Spectrum Analysis, Raman, 3,5-Dimethyl-4-methoxybenzoic acid, DFT, FT-IR and FT-Raman spectra, NLO and NBO analysis, UV and NMR spectra, DFT, Electronic absorption spectra, FTIR and FT-Raman spectra, Gauge-including atomic orbitals, Hyperconjugative interactions, Natural bond orbital analysis, NBO analysis, NMR spectrum, Chemical bonds, Nuclear magnetic resonance spectroscopy, Quantum chemistry, Dimers, 2 methoxybenzoic acid, 2-methoxybenzoic acid, hydroxybenzoic acid derivative, salicylic acid derivative, 3,5-Dimethyl-4-methoxybenzoic acid, article, chemical structure, chemistry, DFT, dimerization, FT-IR and FT-Raman spectra, infrared spectroscopy, methylation, NLO and NBO analysis, nuclear magnetic resonance spectroscopy, quantum theory, Raman spectrometry, ultraviolet spectrophotometry, UV and NMR spectra, 3,5-Dimethyl-4-methoxybenzoic acid, DFT, FT-IR and FT-Raman spectra, NLO and NBO analysis, UV and NMR spectra, Dimerization, Hydroxybenzoate Ethers, Magnetic Resonance Spectroscopy, Methylation, Models, Molecular, Quantum Theory, Salicylates, Spectrophotometry, Ultraviolet, Spectroscopy, Fourier Transform Infrared, Spectrum Analysis, Raman
Kaynak
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
123
