Modeling NMR chemical shifts: Surface charge representation of the electrostatic embedding potential modeling of crystalline intermolecular effects in 19 F solid state NMR chemical shifts
This contribution compares the results obtained using two different charge models with those of the cluster model, when they are used to take into account the crystalline intermolecular interactions in the calculation of 19 F chemical shifts tensors. The density functional theory (DFT) approach, wit...
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2002
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00222860_v602-603_n_p159_Solis http://hdl.handle.net/20.500.12110/paper_00222860_v602-603_n_p159_Solis |
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paper:paper_00222860_v602-603_n_p159_Solis2023-06-08T14:48:57Z Modeling NMR chemical shifts: Surface charge representation of the electrostatic embedding potential modeling of crystalline intermolecular effects in 19 F solid state NMR chemical shifts Solis, Diego Ferraro, Marta Beatriz Facelli, Julio César 19 F NMR Chemical shielding calculations Crystalline intermolecular effects 2 fluorobenzoic acid 4 fluorobenzoic acid fluoranil fluorouracil unclassified drug accuracy article calculation correlation function crystal structure molecular interaction nuclear magnetic resonance spectroscopy quantum mechanics solid state surface charge This contribution compares the results obtained using two different charge models with those of the cluster model, when they are used to take into account the crystalline intermolecular interactions in the calculation of 19 F chemical shifts tensors. The density functional theory (DFT) approach, with the B3LYP gradient corrected exchange correlation functional, was used in the calculations. This method 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 two charge models used here, GRID and SCREEP, differ in the method applied to determine the point charge distribution that mimics the crystal field in the shielding calculations. The results show that the point charge models offer similar accuracy to the cluster model with a much lower computational cost. © 2002 Elsevier Science B.V. All rights reserved. Fil:Solís, D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 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. 2002 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00222860_v602-603_n_p159_Solis http://hdl.handle.net/20.500.12110/paper_00222860_v602-603_n_p159_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 |
19 F NMR Chemical shielding calculations Crystalline intermolecular effects 2 fluorobenzoic acid 4 fluorobenzoic acid fluoranil fluorouracil unclassified drug accuracy article calculation correlation function crystal structure molecular interaction nuclear magnetic resonance spectroscopy quantum mechanics solid state surface charge |
| spellingShingle |
19 F NMR Chemical shielding calculations Crystalline intermolecular effects 2 fluorobenzoic acid 4 fluorobenzoic acid fluoranil fluorouracil unclassified drug accuracy article calculation correlation function crystal structure molecular interaction nuclear magnetic resonance spectroscopy quantum mechanics solid state surface charge Solis, Diego Ferraro, Marta Beatriz Facelli, Julio César Modeling NMR chemical shifts: Surface charge representation of the electrostatic embedding potential modeling of crystalline intermolecular effects in 19 F solid state NMR chemical shifts |
| topic_facet |
19 F NMR Chemical shielding calculations Crystalline intermolecular effects 2 fluorobenzoic acid 4 fluorobenzoic acid fluoranil fluorouracil unclassified drug accuracy article calculation correlation function crystal structure molecular interaction nuclear magnetic resonance spectroscopy quantum mechanics solid state surface charge |
| description |
This contribution compares the results obtained using two different charge models with those of the cluster model, when they are used to take into account the crystalline intermolecular interactions in the calculation of 19 F chemical shifts tensors. The density functional theory (DFT) approach, with the B3LYP gradient corrected exchange correlation functional, was used in the calculations. This method 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 two charge models used here, GRID and SCREEP, differ in the method applied to determine the point charge distribution that mimics the crystal field in the shielding calculations. The results show that the point charge models offer similar accuracy to the cluster model with a much lower computational cost. © 2002 Elsevier Science B.V. All rights reserved. |
| author |
Solis, Diego Ferraro, Marta Beatriz Facelli, Julio César |
| author_facet |
Solis, Diego Ferraro, Marta Beatriz Facelli, Julio César |
| author_sort |
Solis, Diego |
| title |
Modeling NMR chemical shifts: Surface charge representation of the electrostatic embedding potential modeling of crystalline intermolecular effects in 19 F solid state NMR chemical shifts |
| title_short |
Modeling NMR chemical shifts: Surface charge representation of the electrostatic embedding potential modeling of crystalline intermolecular effects in 19 F solid state NMR chemical shifts |
| title_full |
Modeling NMR chemical shifts: Surface charge representation of the electrostatic embedding potential modeling of crystalline intermolecular effects in 19 F solid state NMR chemical shifts |
| title_fullStr |
Modeling NMR chemical shifts: Surface charge representation of the electrostatic embedding potential modeling of crystalline intermolecular effects in 19 F solid state NMR chemical shifts |
| title_full_unstemmed |
Modeling NMR chemical shifts: Surface charge representation of the electrostatic embedding potential modeling of crystalline intermolecular effects in 19 F solid state NMR chemical shifts |
| title_sort |
modeling nmr chemical shifts: surface charge representation of the electrostatic embedding potential modeling of crystalline intermolecular effects in 19 f solid state nmr chemical shifts |
| publishDate |
2002 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00222860_v602-603_n_p159_Solis http://hdl.handle.net/20.500.12110/paper_00222860_v602-603_n_p159_Solis |
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| _version_ |
1768543932803710976 |