Neutron spectroscopic study of hydrogen bonding dynamics in L-serine.
Spectrochim Acta A Mol Biomol Spectrosc
; 58(13): 2897-904, 2002 Nov.
Article
em En
| MEDLINE
| ID: mdl-12477035
ABSTRACT
Inelastic incoherent neutron scattering (IINS) spectra were obtained at 10 K for normal and deuterated L-serine. The geometry of L-serine molecule was optimized for the zwitterion form using ab initio HF, MP2 and DFT (B3LYP) levels with 6-31G* and 6-311 + +G4** basis sets. The theoretical frequencies of normal and d4-L-serine were compared with IINS spectra. Normal coordinate analysis and band assignments based on ab initio calculations and experimental data were presented. IINS frequencies due to the out-of-plane gamma(N-H...O) hydrogen bond motions were observed and identified.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Serina
/
Difração de Nêutrons
Idioma:
En
Ano de publicação:
2002
Tipo de documento:
Article