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

摘要

~(1)H 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.