From NMR spectra to structure

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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, J.C., Ferraro, M.B.
Formato: JOUR
Materias:
Chemical shifts
Crystal structure
High resolution NMR
J couplings
Molecular structure
Solid state NMR
Acceso en línea: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 todo:paper_15466086_v42_n6_p261_Facelli
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spelling todo:paper_15466086_v42_n6_p261_Facelli2023-10-03T16:23:08Z From NMR spectra to structure Facelli, J.C. Ferraro, M.B. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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, J.C.
Ferraro, M.B.
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.
format JOUR
author Facelli, J.C.
Ferraro, M.B.
author_facet Facelli, J.C.
Ferraro, M.B.
author_sort Facelli, J.C.
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
url http://hdl.handle.net/20.500.12110/paper_15466086_v42_n6_p261_Facelli
work_keys_str_mv AT facellijc fromnmrspectratostructure
AT ferraromb fromnmrspectratostructure
_version_ 1807316864747962368

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