The infrared spectra of amino acids and dipeptides

Pearson, J.F.; Slifkin, M.A.

doi:10.1016/0584-8539(72)80220-4

Cited by 127 publications

(104 citation statements)

References 13 publications

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“…One of these has been reported at 1607 cm Ϫ1 as having a mixed character of d a (NH 3 ϩ ) and n(CO 2 Ϫ ). 56 To correlate it with the theoretical spectra we can choose among three frequencies in Table VI , as a consequence of the intramolecular interaction, that upshifts the stretching vibrations while the corresponding bending vibrations are downshifted. 57 The experimental frequencies measured between 1500 and 1200 cm Ϫ1 for alanine solution have been calculated with differences ranging from 5 to 23 cm Ϫ1 when the DFT methodology was used.…”

mentioning

confidence: 99%

Aminoacid zwitterions in solution: Geometric, energetic, and vibrational analysis using density functional theory-continuum model calculations

Tortonda

Pascual-Ahuir

Silla

et al. 1998

The Journal of Chemical Physics

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Glycine and alanine aminoacids chemistry in solution is explored using a hybrid three parameters density functional ͑B3PW91͒ together with a continuum model. Geometries, energies, and vibrational spectra of glycine and alanine zwitterions are studied at the B3PW91/6-31ϩG** level and the results compared with those obtained at the HF and MP2/6-31ϩG** levels. Solvents effects are incorporated by means of an ellipsoidal cavity model with a multipolar expansion ͑up to sixth order͒ of the solute's electrostatic potential. Our results confirm the validity of the B3PW91 functional for studying aminoacid chemistry in solution. Taking into account the more favorable scaling behavior of density functional techniques with respect to correlated ab initio methods these studies could be extended to larger systems.

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mentioning

confidence: 99%

Aminoacid zwitterions in solution: Geometric, energetic, and vibrational analysis using density functional theory-continuum model calculations

Tortonda

Pascual-Ahuir

Silla

et al. 1998

The Journal of Chemical Physics

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“…The results are given in Table 2. The anti-symmetric carbonyl stretching vibration, normally near 1720/cm in pure lysine at low pH (Pearson and Slifkin, 1972), was absent in lysine-vermiculite films: the acid group of the interlamellar lysine molecules is therefore in an ionized form.…”

Section: Ir Resultsmentioning

confidence: 99%

“…Of the deformation modes, the bands at 1450070 and 1340-60/cm are probably due to CH2 scissoring and wagging vibrations respectively (Jang andCondrate, 1972, andPearson andSlifkin, 1972).…”

Section: Ir Resultsmentioning

confidence: 99%

“…The assignments for the deuterated and undeuterated spectra of the complex were made by using published data for pure lysine (Pearson and Slifkin, 1972;Tsuboi et at., 1963), other amino acids (Suzuki and Shimanouchi, 1963;Adamowicz and Fishman, 1972), amino acid complexes (Mifsud et al, 1970;Jang and Condrate, 1972) and alkylammoniurn-vermiculite complexes. The results are given in Table 2.…”

Section: Ir Resultsmentioning

confidence: 99%

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A Polarized Infrared and X-ray Study of Lysine-Vermiculite

Raupach

1975

Clays and Clay Minerals

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Abstraet--Lysine and vermiculite form a stable, ordered, interlamellar complex which has a well defined superlattice structure with respect to the ab-plane of vermiculite. The lysine molecules lie at a low angle to the silicate surfaces and establish a double layer network between such surfaces. I.R. and chemical data for the complex are given. The possible role of hydrogen bonds in linking the system together is considered.

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“…Very few works [14] have been done concerning the infrared spectrum of asparagine, however a comparison with the deuterated analogue allows some attributions to be tentatively done.…”

Section: Resultsmentioning

confidence: 99%