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...
Guardado en:
| Publicado: |
2000
|
|---|---|
| Materias: | |
| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v104_n3-4_p323_Solis http://hdl.handle.net/20.500.12110/paper_1432881X_v104_n3-4_p323_Solis |
| Aporte de: |
| id |
paper:paper_1432881X_v104_n3-4_p323_Solis |
|---|---|
| record_format |
dspace |
| spelling |
paper:paper_1432881X_v104_n3-4_p323_Solis2023-06-08T16:14:11Z Solid-state nuclear magnetic resonance: Performance of point-charge distributions to model intermolecular effects in 19 F chemical shifts Charge models Chemical-shift tensors Solid-state effects 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. 2000 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v104_n3-4_p323_Solis http://hdl.handle.net/20.500.12110/paper_1432881X_v104_n3-4_p323_Solis |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Charge models Chemical-shift tensors Solid-state effects |
| spellingShingle |
Charge models Chemical-shift tensors Solid-state effects Solid-state nuclear magnetic resonance: Performance of point-charge distributions to model intermolecular effects in 19 F chemical shifts |
| topic_facet |
Charge models Chemical-shift tensors Solid-state effects |
| description |
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. |
| title |
Solid-state nuclear magnetic resonance: Performance of point-charge distributions to model intermolecular effects in 19 F chemical shifts |
| title_short |
Solid-state nuclear magnetic resonance: Performance of point-charge distributions to model intermolecular effects in 19 F chemical shifts |
| title_full |
Solid-state nuclear magnetic resonance: Performance of point-charge distributions to model intermolecular effects in 19 F chemical shifts |
| title_fullStr |
Solid-state nuclear magnetic resonance: Performance of point-charge distributions to model intermolecular effects in 19 F chemical shifts |
| title_full_unstemmed |
Solid-state nuclear magnetic resonance: Performance of point-charge distributions to model intermolecular effects in 19 F chemical shifts |
| title_sort |
solid-state nuclear magnetic resonance: performance of point-charge distributions to model intermolecular effects in 19 f chemical shifts |
| publishDate |
2000 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v104_n3-4_p323_Solis http://hdl.handle.net/20.500.12110/paper_1432881X_v104_n3-4_p323_Solis |
| _version_ |
1768542282758225920 |