1H and 13C NMR chemical shifts of coumarin derivatives have been determined using first principles approaches with and without accounting for the effects of the solvent and compared to experiment in order to assess their reliability. Good linear relationships are obtained between theory and experiment, which allows correcting the calculated values for systematic errors. This is particularly the case when using the PCM scheme to model the solvent effects because the δ values larger than 150 ppm are more difficult to reproduce. The final accuracy of the method amounts to about 1 ppm for 13C and 0. 05 ppm for 1H.
- Chemical shift
- Conformation impact and Maxwell-Boltzmann averaging
- Coumarin derivatives
- Coupled-perturbed Kohn-Sham
- Solvent effects on the chemical shift