Theoretical and experimental study of the vibrational spectrum of N-acetyl-l-alanine

Bruyneel, C.; Chandra, Asit K.; Uchimaru, Tadafumi; Zeegers‐Huyskens, Th.

doi:10.1016/s1386-1425(99)00258-9

Cited by 11 publications

(4 citation statements)

References 26 publications

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“…Several studies showed that density functional theory is a powerful method for predicting the geometry and other features related to the structure. [224][225][226] Song et al 227 carried out an exhaustive DFT and ab initio hartree-fock studies on the structural parameters and chemical reactivity of all the free radicals generated by benzoquinones and hydroquinone. The highlight of this study is that the free radicals can be easily generated in aqueous solution and are more reactive.…”

Section: Computational Investigations On 14-benzoquinonesmentioning

confidence: 99%

Recent advances in 1,4-benzoquinone chemistry

Abraham¹,

Joshi²,

Pardasani³

et al. 2011

J. Braz. Chem. Soc.

166

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As 1,4-benzoquinonas são encontradas em toda a natureza, podendo ser sintetizadas por diversas estratégias. Esta revisão apresenta os desenvolvimentos recentes das metodologias de síntese, das reações de ciclo adição, da química computacional e dos estudos de pulso radiolítico. Destaca ainda a sua significância química e biológica e de seus compostos derivados.1,4-Benzoquinones are ubiquitous in nature and can be synthesized by diverse strategies. Recent developments on their synthetic methodologies, cycloaddition reactions, computational chemistry and pulse radiolytic studies are reported in this review. Their chemical and biological significance as well as their derivates' are also covered.

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Section: Computational Investigations On 14-benzoquinonesmentioning

confidence: 99%

Recent advances in 1,4-benzoquinone chemistry

Abraham¹,

Joshi²,

Pardasani³

et al. 2011

J. Braz. Chem. Soc.

166

View full text Add to dashboard Cite

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“…No spectral changes that could be associated with sample decomposition or desorption processes were observed during these measurements. Also, the analysis is based on the literature data on˛-11 -13 andˇ-alanine, 14 deuterated isotopomers, 15 -17 N-acetyl-L-alanine, 18 L-alanyl-L-alanine, 19 and alanyl-valine. Although the isomers possess the same side chains, they differ in their disposition: the methyl group of alanine is either in the L or D orientation.…”

Section: Sers Measurementsmentioning

confidence: 99%

Comparison of adsorption mechanism on colloidal silver surface of alafosfalin and its analogs

Podstawka

Andrzejak

Kafarski

et al. 2008

J Raman Spectroscopy

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The equilibrium geometries and vibrational wavenumbers are calculated using density functional theory (DFT) at the B3LYP; 6-31++G * * level of theory using Gaussian'03, GaussSum 0.8, and GAR2PED software. We briefly compare and analyze the experimental and calculated vibrational wavenumbers in the range of 3600-400 cm −1 . In addition, Raman wavenumbers are compared to those from surface-enhanced Raman scattering (SERS) for the phosphonodipeptides of alanine (Ala) adsorbed on a colloidal silver surface. The geometry of these molecules etched on the silver surface is deduce from the observed changes in both the intensity and breadth of Raman bands in the spectra of the bound vs free species. For example, A7, A8, A1, A3, and A4 appear to adsorb onto the colloidal silver particles mainly through the phosphonate terminus, and for A3 and A4, through the -C-NH 2 and -CONH-fragments. The most dominant SERS bands of A5, A6, A9, A10, and A11 are due to the amide bond vibrations, as well as to the vibrations of the -C-NH 2 group (A9 and A10) and the C-C group (A6 and A11). The differences recorded for the A5, A6, A9, A10, and A11 and those of A2 and A12 are due to interactions between the amine and methyl groups with the silver surface, and they reflect vibrational characteristic of these groups.alafosfalin) is approved for treatment of urinary tract infections, 5 and it is used in diagnostic testing 6 and for isolation of Salmonella from clinical samples. 7 In this work, we have studied the mechanism of adsorption of alafosfalin and its 11 analogs on the surface of colloidal silver. The set of compounds studied are L-Ala-L-NH-CH(Me)-PO 3 H 2 (alafosfalin, A1),

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“…Furthermore the N-acetyl and N-methylamide derivatives of homocysteine [15,16] and selenocysteine [17] and of the normal amino acids tryptophane [18,19] histidine [20], methionine [16], isoleucine [21][22][23]23], aspartic acid [24][25][26][27] and glutamine [28] have been theoretically investigated. A further theoretical study combined with FT-IR and Raman measurements on KBr pellets has been performed on N-acetyl-L-alanine [29], N-acetyl-L-aspartic and glutamic acid [30]. Two-dimensional infrared spectroscopy has been used to investigate the conformations of N-acetyl-L-prolinamide [31].…”

Section: Introductionmentioning

confidence: 99%