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

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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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Autores principales: Solís, D., Ferraro, M.B., Facelli, J.C.
Formato: JOUR
Materias:
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
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00222860_v602-603_n_p159_Solis
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00222860_v602-603_n_p159_Solis
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spelling todo:paper_00222860_v602-603_n_p159_Solis2023-10-03T14:30:40Z 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 Solís, D. Ferraro, M.B. Facelli, J.C. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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
Solís, D.
Ferraro, M.B.
Facelli, J.C.
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.
format JOUR
author Solís, D.
Ferraro, M.B.
Facelli, J.C.
author_facet Solís, D.
Ferraro, M.B.
Facelli, J.C.
author_sort Solís, D.
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
url http://hdl.handle.net/20.500.12110/paper_00222860_v602-603_n_p159_Solis
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AT ferraromb modelingnmrchemicalshiftssurfacechargerepresentationoftheelectrostaticembeddingpotentialmodelingofcrystallineintermoleculareffectsin19fsolidstatenmrchemicalshifts
AT facellijc modelingnmrchemicalshiftssurfacechargerepresentationoftheelectrostaticembeddingpotentialmodelingofcrystallineintermoleculareffectsin19fsolidstatenmrchemicalshifts
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