title: Neutron spectroscopic study of hydrogen bonding dynamics in L-serine.
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.
authors.affiliation: Frank Laboratory of Neutron Physics, Joint Institute of Nuclear Research, 141980 Dubna, Russia. andrzej@nf.jinr.ru
authors.forename: A
authors.initials: A
authors.lastname: Pawlukojć
authors.forename: J
authors.initials: J
authors.lastname: Leciejewicz
authors.forename: J
authors.initials: J
authors.lastname: Tomkinso
authors.forename: S F
authors.initials: SF
authors.lastname: Parker
mesh_terms: D006860:Hydrogen Bonding; D033363:Neutron Diffraction; D012694:Serine / Q000737:chemistry*
chemical_list: D012694:Serine