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Title: Theoretical and experimental study of the conformation and vibrational frequencies of N-acetyl-L-alanine and N-acetyl-L-alaninate
Authors: Bruyneel, C ×
Pham-Tran, NN
Nguyen, Minh Tho
Zeegers-Huyskens, T #
Issue Date: 2003
Publisher: MARCEL DEKKER INC
Series Title: Spectroscopy letters vol:36 issue:5-6 pages:537-550
Conference: date:Univ Louvain, Dept Chem, B-3001 Heverlee, Belgium
Abstract: The vibrational frequencies of N-acetyl-L-alanine (NAAL), its potassium salt (NAALK) and its. free anionic form (NAAL(-)) are calculated using density functional theory (B3LYP) combined with the 6311 + + G(d,p) basis set. The experimental Raman spectrum of solid NAALK and the scaling factors for calculated values are discussed as well. The three species are characterized by intramolecular NH...O hydrogen bonds leading to the formation of a five-membered ring. As indicated by the intramolecular (N)H...O distances and by the nu(NH) frequencies, the strength of the intramolecular hydrogen bond is ordered as follows: NAAL(-) < NAALK < NAAL(-). Owing to their difference in the coupling with other vibrational modes, the in-plane and out-of-plane vibrations do not reflect the strength of the hydrogen bond.
ISSN: 0038-7010
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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