5 α-Amino Acids In Water: A Review of VCD and ROA Spectra
115
Fig. 5.5 A comparison of the B3LYP/6-31g* calculated vCd (a) spectra for L-alanine surrounded by: 20 water molecules (LA20WC), 20 water molecules in
the first solvation shell and the
onsager model for the bulk water (LA20WC + onsager), 20 water molecules in the first solvation shell and the PCm model for
the bulk water (LA20WC + PCm) and 20 water molecules in the first solvation shell and the CoSmo model for the bulk water (LA20WC + CoSmo) and the
experimental spectra. (b) Comparison of theoretical and experimental Raman optical activity spectra for the L-alanine zwitterion. (Reproduced from Ref. [144]
with kind permission of Springer Science + Business media)
115
Fig. 5.5 A comparison of the B3LYP/6-31g* calculated vCd (a) spectra for L-alanine surrounded by: 20 water molecules (LA20WC), 20 water molecules in
the first solvation shell and the
onsager model for the bulk water (LA20WC + onsager), 20 water molecules in the first solvation shell and the PCm model for
the bulk water (LA20WC + PCm) and 20 water molecules in the first solvation shell and the CoSmo model for the bulk water (LA20WC + CoSmo) and the
experimental spectra. (b) Comparison of theoretical and experimental Raman optical activity spectra for the L-alanine zwitterion. (Reproduced from Ref. [144]
with kind permission of Springer Science + Business media)