Infrared spectra of monomeric L-alanine and L-alanine-N-d3 zwitterions isolated in a KBr matrix

Xiaolin Cao, Gad Fischer*

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    26 Citations (Scopus)

    Abstract

    The mid-IR spectrum of monomeric L-alanine-N-d3 zwitterions in a matrix of KBr has been obtained by means of a newly developed infrared sampling technique. The spectrum of zwitterionic L-alanine has been remeasured under similar conditions but with improved sensitivity. The molecular structure and vibrational spectra of the zwitterions have been determined by ab initio molecular orbital calculations of the non-aqueous self-consistent reaction field (SCRF) type, using the Onsager dipole-sphere model at both the density functional theory and Hartree-Fock levels. Using one frequency scaling factor, overall good agreement in terms of both frequencies and intensities was established between the predicted and measured spectra. Only one conformer of zwitterionic alanine was located by SCRF calculations in contrast to more than 10 conformers of neutral unionized alanine found by SCF ab initio studies. (C) 2000 Elsevier Science B.V.

    Original languageEnglish
    Pages (from-to)195-204
    Number of pages10
    JournalChemical Physics
    Volume255
    Issue number2-3
    DOIs
    Publication statusPublished - 1 May 2000

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