From NMR spectra to structure

This article discusses the existing methods to correlate NMR parameters describing the high resolution NMR spectra of liquids and solid systems with their structural parameters. Those methods are divided into direct and indirect ones. This article includes two types of direct methods: those based on...

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Detalles Bibliográficos
Autores principales:	Facelli, Julio César, Ferraro, Marta Beatriz
Publicado:	2013
Materias:	Chemical shifts Crystal structure High resolution NMR J couplings Molecular structure Solid state NMR
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15466086_v42_n6_p261_Facelli http://hdl.handle.net/20.500.12110/paper_15466086_v42_n6_p261_Facelli
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_15466086_v42_n6_p261_Facelli
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spelling	paper:paper_15466086_v42_n6_p261_Facelli2023-06-08T16:21:16Z From NMR spectra to structure Facelli, Julio César Ferraro, Marta Beatriz Chemical shifts Crystal structure High resolution NMR J couplings Molecular structure Solid state NMR This article discusses the existing methods to correlate NMR parameters describing the high resolution NMR spectra of liquids and solid systems with their structural parameters. Those methods are divided into direct and indirect ones. This article includes two types of direct methods: those based on the Nuclear Overhauser Effect (NOE) contributions to the NMR relaxation and those based on direct measurements of the dipolar couplings using several experimental approaches. Indirect methods are based on the intrinsic dependence of J couplings and shieldings on the atomic coordinates of the atoms in a molecule and its surroundings, requiring complex quantum mechanical calculations to relate NMR spectral properties to molecular and crystal structure. This article discusses how changes in chemical bonding, conformation, and stereo configurations that cause measurable changes in NMR parameters closely related to molecular and crystal structure. The final section provides information about the software and hardware required to perform calculations needed to solve structural problems using high resolution NMR. This article intends to provide molecular structural researchers new to the field of NMR, with an overall panorama of the potential of using high resolution NMR for structure elucidation, when other more traditional techniques are not feasible. To this end and to emphasize the didactic value of this work, after each section a brief conclusion has been added to recap the critical concepts. © 2014 Wiley Periodicals, Inc. Fil:Facelli, J.C. 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. 2013 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15466086_v42_n6_p261_Facelli http://hdl.handle.net/20.500.12110/paper_15466086_v42_n6_p261_Facelli
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 shifts Crystal structure High resolution NMR J couplings Molecular structure Solid state NMR
spellingShingle	Chemical shifts Crystal structure High resolution NMR J couplings Molecular structure Solid state NMR Facelli, Julio César Ferraro, Marta Beatriz From NMR spectra to structure
topic_facet	Chemical shifts Crystal structure High resolution NMR J couplings Molecular structure Solid state NMR
description	This article discusses the existing methods to correlate NMR parameters describing the high resolution NMR spectra of liquids and solid systems with their structural parameters. Those methods are divided into direct and indirect ones. This article includes two types of direct methods: those based on the Nuclear Overhauser Effect (NOE) contributions to the NMR relaxation and those based on direct measurements of the dipolar couplings using several experimental approaches. Indirect methods are based on the intrinsic dependence of J couplings and shieldings on the atomic coordinates of the atoms in a molecule and its surroundings, requiring complex quantum mechanical calculations to relate NMR spectral properties to molecular and crystal structure. This article discusses how changes in chemical bonding, conformation, and stereo configurations that cause measurable changes in NMR parameters closely related to molecular and crystal structure. The final section provides information about the software and hardware required to perform calculations needed to solve structural problems using high resolution NMR. This article intends to provide molecular structural researchers new to the field of NMR, with an overall panorama of the potential of using high resolution NMR for structure elucidation, when other more traditional techniques are not feasible. To this end and to emphasize the didactic value of this work, after each section a brief conclusion has been added to recap the critical concepts. © 2014 Wiley Periodicals, Inc.
author	Facelli, Julio César Ferraro, Marta Beatriz
author_facet	Facelli, Julio César Ferraro, Marta Beatriz
author_sort	Facelli, Julio César
title	From NMR spectra to structure
title_short	From NMR spectra to structure
title_full	From NMR spectra to structure
title_fullStr	From NMR spectra to structure
title_full_unstemmed	From NMR spectra to structure
title_sort	from nmr spectra to structure
publishDate	2013
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15466086_v42_n6_p261_Facelli http://hdl.handle.net/20.500.12110/paper_15466086_v42_n6_p261_Facelli
work_keys_str_mv	AT facellijuliocesar fromnmrspectratostructure AT ferraromartabeatriz fromnmrspectratostructure
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From NMR spectra to structure

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