Monosodium glutamate in its anhydrous and monohydrate form: Differentiation by Raman spectroscopies and density functional calculations

Peica, N.; Lehene, Cosmin-Florin; Leopold, Nicolae; Schlücker, Sebastian; Kiefer, W.

doi:10.1016/j.saa.2006.03.037

Cited by 37 publications

(40 citation statements)

References 56 publications

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“…[10,26] In the alkanedicarboxylic acids with even number of carbon atoms, the distribution of the C-C bond lengths along the aliphatic carbon chain is alternative, long and short bond lengths, while for the alkanedicarboxylic acids with odd number of carbon atoms the distribution is normal. [31,32] This finding is in good agreement with the theoretical calculations performed, where the C-C bond lengths of the aliphatic carbon chain are in the range of 150.8 pm to 156.6 pm (Table S1) (Supporting Information). The O15 of the carboxyl group is placed close to both hydrogen atoms of the amino N21 and both hydrogens of the carbon C2.…”

Section: Geometry Optimisationsupporting

confidence: 88%

“…In this case, the Raman spectrum www.interscience.wiley.com/journal/jrs exhibits bands in the regions 3100-2600 cm −1 (NH 2 stretch), [29 -33] 1665-1585 cm −1 (C O stretch, Amide I), [44 -52] 1605-1555 cm −1 (NH 3 + asymmetrical deformation, Amide II), [44] 1530-1490 cm −1 (CH 2 torsion and bending, NH 3 + symmetrical deformation), [32 -46] and 1340-1315 cm −1 (CH deformation). [15,32] In the zwitterionic form, contributions from both the ionised (carboxylate) and the non-ionised carboxylic group are expected.…”

Section: Solid State Raman Spectra Of E951mentioning

confidence: 99%

“…The position of the Raman bands for N-H and C O functions served to indicate the degree of intramolecular hydrogen bonding between the terminal carboxyl and amino groups, and the peptide bond and aliphatic carbon chain. The band at 3339 cm −1 , assigned to the symmetrical NH 2 and N-H stretching vibrations and the medium peak at 1666 cm −1 , attributed to the Amide I (C O) mode are characteristic of a peptide bond exhibiting only intramolecular [41] ;δ(C2H 2 ) [29,32,45,46,50] ;Amide I [67] 1666 m 1673 B,C 1658 1655 1651 1663 ms 1667 m υ as (CC Ph ,C4O) [33,41] ;δ(N20H);Amide I [29,42 -50] ;δ as (NH 3 + ) [32] 1652 sh 1603 m/s 1649 C 1645 1648 1644 1604 s 1603 ms υ(C C) [41,44,48,67] ;υ as (COO − ) [47,50,67] ;υ(Phe) [42] ;δ(NH 3 + ) [32] 1584 w/m 1555 1638 1633 1624 1585 m 1586 w δ(N20H,C5H,C6H 2 );Amide II [15,32,42,45 -47] 1549 vw 1535 C 1545 1545 1540 1563 w 1558 sh τ (CH 2 ) [32] ;δ(NH) [44,67] ;NH 2 sciss [44,67] [42,47,48,67] ;δ(C-O-H) [44] 1427 w δ(CH 2 ) [ [42,43,67] 1265 sh ω(C2H 2 ,C6H 2 ,C5H) [32] ;Amide III [42,43,67] C 1230 w υ(C-N) [32] 1216 sh 1217 B 1216 1221 1215 1210 sh 1217 sh υ(C-O) [32] 1205 sh Amide III …”

Section: Solid State Raman Spectra Of E951mentioning

confidence: 99%

“…[ [32,41] ;ρ(NH 3 + ) [32] ;υ(C-N) [32] 1033 m/s 1039 B,C 1042 1035 1034 1032 s 1034 ms τ (C6C5);op (CC,CH) Ph def. [32,41] ;υ(Phe) [32,42] ;ρ(CH 2 ) [32,60] 1005 vvs 1006 C 1016 1016 1017 1006 vvs 1006 vvs τ (C5C6C13);υ(Phe) [42] ;υ s (Ph) [47] ;completely ionised form [32] [60] ;Ph vibr. [ [32] ;op(CH) Ph def.…”

Section: Solid State Raman Spectra Of E951mentioning

confidence: 99%

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Identification and characterisation of the E951 artificial food sweetener by vibrational spectroscopy and theoretical modelling

Peica¹

2009

J Raman Spectroscopy

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Aspartame (E951), a very well-known dipeptide sweetener, approximately 150-200 times sweeter than sugar, is widely used in a variety of applications, especially in soft drinks. A drawback of E951 is its relatively low stability at high pH values and at high temperatures, thereby limiting its use. The changes observed in the very strong bands from the 1600-1300 cm −1 spectral region, characteristic to the υ(CO) mode coupled with the NH bending mode, allows to establish the species present in the Raman and SERS solutions at different concentrations and pH values. More exactly, a molecule protonation at the amino group was detected on going from basic to acidic pH values. The DFT calculated geometry, harmonic vibrational modes and Raman scattering activities of E951 were in good agreement with the experimental data and helped establish its SERS behaviour on silver surfaces. According to the DFT calculations performed, E951 can give rise to an intramolecular hydrogen bonding network, with lengths in the same range as the hydrogen bonds in the peptide unit moieties.

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Section: Geometry Optimisationsupporting

confidence: 88%

Section: Solid State Raman Spectra Of E951mentioning

confidence: 99%

Section: Solid State Raman Spectra Of E951mentioning

confidence: 99%

Section: Solid State Raman Spectra Of E951mentioning

confidence: 99%

See 2 more Smart Citations

Identification and characterisation of the E951 artificial food sweetener by vibrational spectroscopy and theoretical modelling

Peica¹

2009

J Raman Spectroscopy

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“…The strong band at 756 cm −1 was assigned to an NH out-ofplane bending mode in accordance to reported values. [26,27] An additional characteristic band to distinguish between both forms may be the NNN bending that appeared only in the B tautomeric form with a theoretical value of 1006 cm −1 .…”

Section: Vibrational Studymentioning

confidence: 99%

Irbesartan: FTIR and Raman spectra. Density functional study on vibrational and NMR spectra

Franca

Etcheverry

Diez

et al. 2009

J Raman Spectroscopy

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Arterial hypertension is a very common disease, which is treated with different medications such as Irbesartan. This compound is a nonpeptide antagonist of the receptor of the enzyme angiotensin II. The infrared and Raman spectra of this compound were recorded and discussed assisted with density functional theory using the 6-31G * * basis set and animated pictures. Irbesartan exists in two tautomeric forms which can be isolated in the solid state. The vibrational study has been recorded using a mixture of both forms. 13 C, 15 N and 1 H NMR theoretical studies have been performed and compared with previously reported experimental data. Theoretical calculations allowed the determination of the main features of the A and B tautomers of Irbesartan both in the vibrational studies and in the NMR spectroscopy.

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Introduction to Vibrational Spectroscopy in Food Science

Li‐Chan

2001

Handbook of Vibrational Spectroscopy

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A growing recognition of the tremendous potential of vibrational spectroscopic techniques by food scientists over the past few decades has fuelled an exponential growth in the scientific literature describing research that involves the use of near‐infrared, mid‐infrared and/or Raman spectroscopy for the analysis of food systems. This chapter highlights some of the myriad applications of vibrational spectroscopy conducted to meet a diverse range of analytical needs in food science. For example, vibrational spectroscopic techniques, in conjunction with various chemometric tools, are being applied for the determination of food or beverage composition, authentication, or adulteration, the assessment and prediction of quality and process‐induced changes, and the detection of chemical or microbiological contaminants related to food safety. Applications in basic research have contributed to a better understanding of the chemical, functional, sensory, and textural properties of food. With ongoing advances in the technology and an increasing level of sophistication and expertise of users familiar with the potential advantages and challenges of these techniques, the future is promising for emergent innovative applications of vibrational spectroscopy in the areas of quality assurance, process control, and food safety management, and for fundamental research in food science.

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Monosodium glutamate in its anhydrous and monohydrate form: Differentiation by Raman spectroscopies and density functional calculations

Cited by 37 publications

References 56 publications

Identification and characterisation of the E951 artificial food sweetener by vibrational spectroscopy and theoretical modelling

Identification and characterisation of the E951 artificial food sweetener by vibrational spectroscopy and theoretical modelling

Irbesartan: FTIR and Raman spectra. Density functional study on vibrational and NMR spectra

Introduction to Vibrational Spectroscopy in Food Science

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