Density functional theory (DFT) calculations of the proton nuclear magnetic resonance (NMR) spin-Hamiltonian parameters for serine

作者：Atieh Z^*; Allouche A R; Graveron Demilly D; Aubert Frecon M

来源：Measurement Science and Technology, 2011, 22(11): 114015.

DOI：10.1088/0957-0233/22/11/114015

• serine
• NMR parameters
• DFT/B3LYP calculations
• simulated NMR spectra

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.

• 出版日期2011-11