TY - JOUR
T1 - Density functional theory (DFT) calculations of the proton nuclear magnetic resonance (NMR) spin-Hamiltonian parameters for serine
JF - MEASUREMENT SCIENCE & TECHNOLOGY
Y1 - 2011
A1 - Atieh, Z.
A1 - Allouche, A.R.
A1 - Graveron-Demilly, D.
A1 - Aubert-Frecon, M.
KW - France
KW - Imagerie cérébrale
KW - reseau_national
AB - {H-1 nuclear magnetic resonance spin-Hamiltonian parameters: chemical shifts delta and indirect spin-spin coupling constants J, have been calculated for serine, a brain metabolite. Serine molecules in the gas-phase as well as in solution in water have been investigated using density functional theory. Solvent and conformer effects as well as zero-point vibrational corrections have been taken into account. For the non-vibrating molecule, the best agreement is obtained when solvent and conformer effects are included. Zero-point vibrational corrections improve the agreement with experimental values, leading to a root mean square deviation of 0.05 ppm for chemical shifts and 0.7 Hz for spin-spin coupling constants.}
VL - 22
ER -