Evaluation of some density functional methods for the estimation of hydrogen and carbon chemical shifts of phosphoramidates

Density functional methods were used to calculate the 1H and 13C NMR chemical shifts of phosphoramidates and the measurements compared with the experimental data. Statistical parameters as linear correlation (R2), mean absolute error (MAE), root mean squared deviation (RMSD) and DP4 analysis criteria allowed to select the best method applied to this class of compounds.123