Vibrational analysis of the dipeptides containing alanine and serine

G. Jalsovszky, S. Holly

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Fourier-transform infrared and Raman spectra of l-Ala-l-Ser, d-Ala-l-Ser and l-Ser-l-Ala were recorded, and significant differences were found between the spectra of these dipeptides. In order to interpret these differences, the normal vibrations of l-Ala-l-Ser, d-Ala-l-Ser, l-Ser-l-Ala and d-Ser-l-Ala were calculated from an empirical general valence force field and molecular geometries calculated by MM2 methods. Initial values of the force constants for the normal coordinate analysis were transferred from the known spectroscopic empirical force fields of alanine, serine and poly(l-alanine). Then, a partial refinement of force constants was performed to improve the fit to the experimental spectra of l-Ala, l-Ser and some of their deuterated analogues. Differences were obtained between the calculated spectra of ll and dl derivatives; the significant differences between the experimental spectra, however, could be reproduced with limited success, suggesting that the latter may be due in part to differences in crystal rather than in molecular structures.

Original languageEnglish
Pages (from-to)279-291
Number of pages13
JournalVibrational Spectroscopy
Volume8
Issue number2
DOIs
Publication statusPublished - Jan 1995

Keywords

  • Alanine
  • Dipeptides
  • Infrared spectrometry
  • Normal coordinate analysis
  • Raman spectrometry
  • Serine
  • Valence force field

ASJC Scopus subject areas

  • Spectroscopy

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