Modeling NMR chemical shifts: A comparison of charge models for solid state effects on 15 N chemical shift tensors

Mostrar todas las versiones(2)

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...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Ferraro, Marta Beatriz, Facelli, Julio César
Publicado:	1998
Materias:	Chemical shift tensors Intermolecular effects Solid state effects Calculations Computer simulation Correlation methods Functions Molecular dynamics Point charge models Nuclear magnetic resonance spectroscopy nitrogen article chemical model comparative study nuclear magnetic resonance spectroscopy Magnetic Resonance Spectroscopy Models, Chemical Nitrogen Isotopes
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09262040_v10_n4_p185_Ferraro http://hdl.handle.net/20.500.12110/paper_09262040_v10_n4_p185_Ferraro
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_09262040_v10_n4_p185_Ferraro
record_format	dspace
spelling	paper:paper_09262040_v10_n4_p185_Ferraro2023-06-08T15:51:32Z Modeling NMR chemical shifts: A comparison of charge models for solid state effects on 15 N chemical shift tensors Ferraro, Marta Beatriz Facelli, Julio César 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. 1998 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09262040_v10_n4_p185_Ferraro http://hdl.handle.net/20.500.12110/paper_09262040_v10_n4_p185_Ferraro
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	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, Marta Beatriz Facelli, Julio César 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.
author	Ferraro, Marta Beatriz Facelli, Julio César
author_facet	Ferraro, Marta Beatriz Facelli, Julio César
author_sort	Ferraro, Marta Beatriz
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
publishDate	1998
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09262040_v10_n4_p185_Ferraro http://hdl.handle.net/20.500.12110/paper_09262040_v10_n4_p185_Ferraro
work_keys_str_mv	AT ferraromartabeatriz modelingnmrchemicalshiftsacomparisonofchargemodelsforsolidstateeffectson15nchemicalshifttensors AT facellijuliocesar modelingnmrchemicalshiftsacomparisonofchargemodelsforsolidstateeffectson15nchemicalshifttensors
_version_	1768541569350107136

Modeling NMR chemical shifts: A comparison of charge models for solid state effects on 15 N chemical shift tensors

Ejemplares similares