Modeling NMR chemical shifts: A comparison of charge models for solid state effects on 15 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 15 N NMR chemical shifts tensors. The DFT approach with the BLYP gradient corrected exchange correlation functional has been used because i...
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todo:paper_09262040_v10_n4_p185_Ferraro2023-10-03T15:46:33Z Modeling NMR chemical shifts: A comparison of charge models for solid state effects on 15 N chemical shift tensors Ferraro, M.B. Repetto, V. Facelli, J.C. Chemical shift tensors Intermolecular effects Solid state effects Calculations Computer simulation Correlation methods Functions Molecular dynamics Chemical shift tensors Intermolecular effects Point charge models Solid state effects Nuclear magnetic resonance spectroscopy nitrogen article chemical model comparative study nuclear magnetic resonance spectroscopy Magnetic Resonance Spectroscopy Models, Chemical Nitrogen Isotopes This paper presents results from applying different point charge models to take into account intermolecular interactions to model the solid state effects on the 15 N 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 15 N 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. © 1998 Elsevier Science B.V. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Facelli, J.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_09262040_v10_n4_p185_Ferraro |
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Universidad de Buenos Aires |
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I-28 |
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R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Chemical shift tensors Intermolecular effects Solid state effects Calculations Computer simulation Correlation methods Functions Molecular dynamics Chemical shift tensors Intermolecular effects Point charge models Solid state effects Nuclear magnetic resonance spectroscopy nitrogen article chemical model comparative study nuclear magnetic resonance spectroscopy Magnetic Resonance Spectroscopy Models, Chemical Nitrogen Isotopes |
| spellingShingle |
Chemical shift tensors Intermolecular effects Solid state effects Calculations Computer simulation Correlation methods Functions Molecular dynamics Chemical shift tensors Intermolecular effects Point charge models Solid state effects Nuclear magnetic resonance spectroscopy nitrogen article chemical model comparative study nuclear magnetic resonance spectroscopy Magnetic Resonance Spectroscopy Models, Chemical Nitrogen Isotopes Ferraro, M.B. Repetto, V. Facelli, J.C. Modeling NMR chemical shifts: A comparison of charge models for solid state effects on 15 N chemical shift tensors |
| topic_facet |
Chemical shift tensors Intermolecular effects Solid state effects Calculations Computer simulation Correlation methods Functions Molecular dynamics Chemical shift tensors Intermolecular effects Point charge models Solid state effects Nuclear magnetic resonance spectroscopy nitrogen article chemical model comparative study nuclear magnetic resonance spectroscopy Magnetic Resonance Spectroscopy Models, Chemical Nitrogen Isotopes |
| description |
This paper presents results from applying different point charge models to take into account intermolecular interactions to model the solid state effects on the 15 N 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 15 N 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. © 1998 Elsevier Science B.V. |
| format |
JOUR |
| author |
Ferraro, M.B. Repetto, V. Facelli, J.C. |
| author_facet |
Ferraro, M.B. Repetto, V. Facelli, J.C. |
| author_sort |
Ferraro, M.B. |
| title |
Modeling NMR chemical shifts: A comparison of charge models for solid state effects on 15 N chemical shift tensors |
| title_short |
Modeling NMR chemical shifts: A comparison of charge models for solid state effects on 15 N chemical shift tensors |
| title_full |
Modeling NMR chemical shifts: A comparison of charge models for solid state effects on 15 N chemical shift tensors |
| title_fullStr |
Modeling NMR chemical shifts: A comparison of charge models for solid state effects on 15 N chemical shift tensors |
| title_full_unstemmed |
Modeling NMR chemical shifts: A comparison of charge models for solid state effects on 15 N chemical shift tensors |
| title_sort |
modeling nmr chemical shifts: a comparison of charge models for solid state effects on 15 n chemical shift tensors |
| url |
http://hdl.handle.net/20.500.12110/paper_09262040_v10_n4_p185_Ferraro |
| work_keys_str_mv |
AT ferraromb modelingnmrchemicalshiftsacomparisonofchargemodelsforsolidstateeffectson15nchemicalshifttensors AT repettov modelingnmrchemicalshiftsacomparisonofchargemodelsforsolidstateeffectson15nchemicalshifttensors AT facellijc modelingnmrchemicalshiftsacomparisonofchargemodelsforsolidstateeffectson15nchemicalshifttensors |
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1782024787301761024 |