Solvent, isomers and vibrational effects in DFT calculations for the NMR spin-Hamiltonian parameters of alanine

摘要

DFT calculations of the 1H chemical shifts and spin-spin coupling constant have been performed for the brain metabolite alanine. Contributions from solvent, isomers and zero-point vibrational corrections have been evaluated. Comparison with experiment demonstrate that all these effects are necessary to improve the agreement between calculated and experimental data.