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

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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: Solís, D., Ferraro, M.B.
Formato: JOUR
Materias:
Charge models
Chemical-shift tensors
Solid-state effects
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_1432881X_v104_n3-4_p323_Solis
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_1432881X_v104_n3-4_p323_Solis
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spelling todo:paper_1432881X_v104_n3-4_p323_Solis2023-10-03T16:14:01Z Solid-state nuclear magnetic resonance: Performance of point-charge distributions to model intermolecular effects in 19 F chemical shifts Solís, D. Ferraro, M.B. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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
Solís, D.
Ferraro, M.B.
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.
format JOUR
author Solís, D.
Ferraro, M.B.
author_facet Solís, D.
Ferraro, M.B.
author_sort Solís, D.
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
url http://hdl.handle.net/20.500.12110/paper_1432881X_v104_n3-4_p323_Solis
work_keys_str_mv AT solisd solidstatenuclearmagneticresonanceperformanceofpointchargedistributionstomodelintermoleculareffectsin19fchemicalshifts
AT ferraromb solidstatenuclearmagneticresonanceperformanceofpointchargedistributionstomodelintermoleculareffectsin19fchemicalshifts
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