Solid-state nuclear magnetic resonance: Performance of point-charge distributions to model intermolecular effects in 19 F chemical shifts
This contribution presents results from applying two different charge models to take into account intermolecular interactions to model the solid-state effects on the 19 F NMR chemical-shift tensors. The density functional theory approach with the B3LYP gradient-corrected exchange correlation functio...
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| Autores principales: | , |
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| Formato: | JOUR |
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_1432881X_v104_n3-4_p323_Solis |
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| Sumario: | This contribution presents results from applying two different charge models to take into account intermolecular interactions to model the solid-state effects on the 19 F NMR chemical-shift tensors. The density functional theory approach with the B3LYP gradient-corrected exchange correlation functional has been used because it includes electron correlation effects at a reasonable cost and is able to reproduce chemical shifts for a great variety of nuclei with reasonable accuracy. The results obtained with the charge models are compared with experimental data and with results obtained from employing the cluster model, which explicitly includes neighboring molecular fragments. The results show that the point-charge models offer similar accuracy to the cluster model with a lower cost. |
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