Modeling NMR chemical shifts: a comparison of charge models for solid state effects on N chemical shift tensors

This paper presents results from applying different point charge models to take into account intermolecular interactions to model the solid state effects on the ¹⁵N NMR chemical shifts tensors. The DFT approach with the BLYP gradient corrected exchange correlation functional has been used because it can include electron correlation effects at a reasonable cost and is able to reproduce ¹⁵N NMR chemical shifts with reasonable accuracy. The results obtained with the point charge models are compared with the experimental data and with results obtained using the cluster model, which includes explicitly neighboring molecular fragments. The results show that the point charge models can take into account solid state effects at a cost much lower than the cluster methods.