Modeling NMR chemical shifts: Crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31 P chemical shifts tensors

This paper presents a new method to calculate solid-state effects on NMR chemical shifts. Using full crystal potentials, this new method (CPPCh) eliminates the need to arbitrarily select the point charges that are included in the calculations of the NMR chemical shieldings to take into account inter...

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Autores principales: Schneider, D.M., Caputo, M.C., Ferraro, M.B., Facelli, J.C.
Formato: JOUR
Materias:
Charge point models
Chemical shielding calculations
NMR solid state effects
analytic method
article
calculation
correlation coefficient
crystal structure
density functional theory
electron transport
elimination reaction
molecular interaction
molecular mechanics
nuclear magnetic resonance spectroscopy
phosphorus nuclear magnetic resonance
solid state
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_14220067_v1_n4_p75_Schneider
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_14220067_v1_n4_p75_Schneider
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spelling todo:paper_14220067_v1_n4_p75_Schneider2023-10-03T16:13:32Z Modeling NMR chemical shifts: Crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31 P chemical shifts tensors Schneider, D.M. Caputo, M.C. Ferraro, M.B. Facelli, J.C. Charge point models Chemical shielding calculations NMR solid state effects analytic method article calculation correlation coefficient crystal structure density functional theory electron transport elimination reaction molecular interaction molecular mechanics nuclear magnetic resonance spectroscopy phosphorus nuclear magnetic resonance solid state This paper presents a new method to calculate solid-state effects on NMR chemical shifts. Using full crystal potentials, this new method (CPPCh) eliminates the need to arbitrarily select the point charges that are included in the calculations of the NMR chemical shieldings to take into account intermolecular effects. By eliminating the arbitrary selection of the point charges, the method provides a mechanism to systematically improve the simulation of intermolecular effects on chemical shielding calculations. This new method has been applied to the calculation of the 31 P NMR chemical shifts tensors in P 4 S 3 . The shielding calculations were done using the DFT approach with the BLYP gradient corrected exchange correlation functional. This method was selected to calculate the 31 P chemical shifts because it includes electron correlation effects at a reasonable cost. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_14220067_v1_n4_p75_Schneider
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 point models
Chemical shielding calculations
NMR solid state effects
analytic method
article
calculation
correlation coefficient
crystal structure
density functional theory
electron transport
elimination reaction
molecular interaction
molecular mechanics
nuclear magnetic resonance spectroscopy
phosphorus nuclear magnetic resonance
solid state
spellingShingle Charge point models
Chemical shielding calculations
NMR solid state effects
analytic method
article
calculation
correlation coefficient
crystal structure
density functional theory
electron transport
elimination reaction
molecular interaction
molecular mechanics
nuclear magnetic resonance spectroscopy
phosphorus nuclear magnetic resonance
solid state
Schneider, D.M.
Caputo, M.C.
Ferraro, M.B.
Facelli, J.C.
Modeling NMR chemical shifts: Crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31 P chemical shifts tensors
topic_facet Charge point models
Chemical shielding calculations
NMR solid state effects
analytic method
article
calculation
correlation coefficient
crystal structure
density functional theory
electron transport
elimination reaction
molecular interaction
molecular mechanics
nuclear magnetic resonance spectroscopy
phosphorus nuclear magnetic resonance
solid state
description This paper presents a new method to calculate solid-state effects on NMR chemical shifts. Using full crystal potentials, this new method (CPPCh) eliminates the need to arbitrarily select the point charges that are included in the calculations of the NMR chemical shieldings to take into account intermolecular effects. By eliminating the arbitrary selection of the point charges, the method provides a mechanism to systematically improve the simulation of intermolecular effects on chemical shielding calculations. This new method has been applied to the calculation of the 31 P NMR chemical shifts tensors in P 4 S 3 . The shielding calculations were done using the DFT approach with the BLYP gradient corrected exchange correlation functional. This method was selected to calculate the 31 P chemical shifts because it includes electron correlation effects at a reasonable cost.
format JOUR
author Schneider, D.M.
Caputo, M.C.
Ferraro, M.B.
Facelli, J.C.
author_facet Schneider, D.M.
Caputo, M.C.
Ferraro, M.B.
Facelli, J.C.
author_sort Schneider, D.M.
title Modeling NMR chemical shifts: Crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31 P chemical shifts tensors
title_short Modeling NMR chemical shifts: Crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31 P chemical shifts tensors
title_full Modeling NMR chemical shifts: Crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31 P chemical shifts tensors
title_fullStr Modeling NMR chemical shifts: Crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31 P chemical shifts tensors
title_full_unstemmed Modeling NMR chemical shifts: Crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31 P chemical shifts tensors
title_sort modeling nmr chemical shifts: crystal potential derived point charge (cppch) model to calculate solid state effects on 31 p chemical shifts tensors
url http://hdl.handle.net/20.500.12110/paper_14220067_v1_n4_p75_Schneider
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AT ferraromb modelingnmrchemicalshiftscrystalpotentialderivedpointchargecppchmodeltocalculatesolidstateeffectson31pchemicalshiftstensors
AT facellijc modelingnmrchemicalshiftscrystalpotentialderivedpointchargecppchmodeltocalculatesolidstateeffectson31pchemicalshiftstensors
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