Solid-State nuclear magnetic resonance: performance of point-charge distributions to model intermolecular effects in F-19 chemical shifts

This contribution presents results from applying two different charge model s to take into account intermolecular interactions to model the solid-state effects on the F-19 NMR chemical-shift tensors. The density functional the ory approach with the B3LYP gradient-corrected exchange correlation functio nal has been used because it includes electron correlation effects at a rea sonable cost and is able to reproduce chemical shifts for a great variety o f nuclei with reasonable accuracy. The results obtained with the charge mod els are compared with experimental data and with results obtained from empl oying the cluster model, which explicitly includes neighboring molecular fr agments. The results show that the point-charge models offer similar accura cy to the cluster model with a lower cost.