Abstract
The infrared absorption spectrum and molecular structure of zwitterionic l-β-phenylalanine (Phe) were studied by means of a new sampling technique and ab initio molecular orbital calculations. The self-consistent reaction field calculations at HF/6-311G(d,p) level were carried out on zwitterionic Phe present in a continuum of KBr. Good agreement in terms of both frequencies and intensities was found between the calculated and observed full mid-IR spectra. The predicted structure of monomeric zwitterionic Phe was discussed and compared with Phe analogues.
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