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Electronic structure of aromatic amino acids studied by soft X-ray spectroscopy (Articolo in rivista)
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- Electronic structure of aromatic amino acids studied by soft X-ray spectroscopy (Articolo in rivista) (literal)
- Anno
- 2009-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1063/1.3168393 (literal)
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- Zhang W. a; Carravetta V. b; Plekan O. c; Feyer V.c; Richter R.c; Coreno M.d; Prince K.C. c (literal)
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- a Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, S-10691 Stockholm, Sweden & Hefei National Laboratory for Physical Science at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, Peoples Republic of China
b Institute of Chemical Physical Processes, CNR-IPCF, via Moruzzi 1, 56124 Pisa, Italy
cSincrotrone Trieste, Area Science Park, I-34012 Basovizza, Trieste, Italy
d CNR-IMIP, Montelibretti, Rome I-00016 Italy (literal)
- Titolo
- Electronic structure of aromatic amino acids studied by soft X-ray spectroscopy (literal)
- Abstract
- The electronic structure of phenylalanine, tyrosine, tryptophan, and 3-methylindole in the gas phase was investigated by x-ray photoemission spectroscopy (XPS) and near edge x-ray absorption fine structure (NEXAFS) spectroscopy at the C, N, and O K-edges. The XPS spectra have been
calculated for the four principal conformers of each amino acid, and the spectra weighted by the Boltzmann population ratios calculated from published free energies. Instead of the single peaks expected from the stoichiometry of the compounds, the N 1s core level spectra of phenylalanine and tryptophan show features indicating that more than one conformer is present. The calculations reproduce the experimental features. The C and O 1s spectra do not show evident effects due to
conformational isomerism. The calculations predict that such effects are small for carbon, and for oxygen it appears that only broadening occurs. The carbon K-edge NEXAFS spectra of these aromatic amino acids are similar to the published data of the corresponding molecules in the solid
state, but show more structure due to the higher resolution in the present study. The N K-edge spectra of tryptophan and 3-methylindole differ from phenylalanine and tyrosine, as the first two both contain a nitrogen atom located in a pyrrole ring. The nitrogen K-edge NEXAFS spectra of
aromatic amino acids do not show any measurable effects due to conformational isomerism, in contrast to the photoemission results. Calculations support this result and show that variations of the
vertical excitation energies of different conformers are small, and cannot be resolved in the present experiment. The O NEXAFS spectra of these three aromatic compounds are very similar to other, simpler amino acids, which have been studied previously. (literal)
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