Brief account of nonrelativistic theory of NMR parameters

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This chapter describes briefly chemical shifts (or nuclear magnetic shielding constants) and indirect spin-spin coupling constants. They are well known as powerful tools for studying several molecular properties which are very important in different branches of the broad field of molecular sciences....

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Autores principales:	Contreras, Rubén Horacio, Ferraro, Marta Beatriz, Ruiz de Azúa, Martín César, Aucar, Gustavo A.
Publicado:	2013
Materias:	Chemical interactions Chemical shifts Coupling constants PP-RPA qualitative model Substituent effects
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_18754023_v3_n1_p9_Contreras http://hdl.handle.net/20.500.12110/paper_18754023_v3_n1_p9_Contreras
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_18754023_v3_n1_p9_Contreras
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spelling	paper:paper_18754023_v3_n1_p9_Contreras2023-06-08T16:30:11Z Brief account of nonrelativistic theory of NMR parameters Contreras, Rubén Horacio Ferraro, Marta Beatriz Ruiz de Azúa, Martín César Aucar, Gustavo A. Chemical interactions Chemical shifts Coupling constants PP-RPA qualitative model Substituent effects This chapter describes briefly chemical shifts (or nuclear magnetic shielding constants) and indirect spin-spin coupling constants. They are well known as powerful tools for studying several molecular properties which are very important in different branches of the broad field of molecular sciences. The present description is oriented to an interdisciplinary audience and therefore it is expected that it can be followed for readers without strong backgrounds either in mathematics or physics. After a short revision of basic concepts, a qualitative method devised to extract information on electronic molecular structures is described. This aim is achieved employing this qualitative method for relating such parameters known in different series of compounds with several common chemical interactions. Since both types of NMR parameters present second-rank tensor properties, it is discussed how such property is affected in molecules measured in isotropic phase. Anybody with mathematical and physical background would answer immediately, "in isotropic phase is only observed one-third of the respective tensor trace." However, in molecules that trace depends on the relative orientation of the Principal Axes System and bonds associated to the atom whose nuclear magnetic shielding is studied, or to the straight line connecting a pair of coupled nuclei. To describe these effects in this chapter is coined the expression "the geometric effect" to identify them. The same expression is also employed in Chapters 8 and 10Chapter 8Chapter 10. A list of exercises and appropriate references are included at the end of this chapter. © 2013 Elsevier B.V. Fil:Contreras, R.H. 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:Ruiz de Azúa, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Aucar, G.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2013 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_18754023_v3_n1_p9_Contreras http://hdl.handle.net/20.500.12110/paper_18754023_v3_n1_p9_Contreras
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 interactions Chemical shifts Coupling constants PP-RPA qualitative model Substituent effects
spellingShingle	Chemical interactions Chemical shifts Coupling constants PP-RPA qualitative model Substituent effects Contreras, Rubén Horacio Ferraro, Marta Beatriz Ruiz de Azúa, Martín César Aucar, Gustavo A. Brief account of nonrelativistic theory of NMR parameters
topic_facet	Chemical interactions Chemical shifts Coupling constants PP-RPA qualitative model Substituent effects
description	This chapter describes briefly chemical shifts (or nuclear magnetic shielding constants) and indirect spin-spin coupling constants. They are well known as powerful tools for studying several molecular properties which are very important in different branches of the broad field of molecular sciences. The present description is oriented to an interdisciplinary audience and therefore it is expected that it can be followed for readers without strong backgrounds either in mathematics or physics. After a short revision of basic concepts, a qualitative method devised to extract information on electronic molecular structures is described. This aim is achieved employing this qualitative method for relating such parameters known in different series of compounds with several common chemical interactions. Since both types of NMR parameters present second-rank tensor properties, it is discussed how such property is affected in molecules measured in isotropic phase. Anybody with mathematical and physical background would answer immediately, "in isotropic phase is only observed one-third of the respective tensor trace." However, in molecules that trace depends on the relative orientation of the Principal Axes System and bonds associated to the atom whose nuclear magnetic shielding is studied, or to the straight line connecting a pair of coupled nuclei. To describe these effects in this chapter is coined the expression "the geometric effect" to identify them. The same expression is also employed in Chapters 8 and 10Chapter 8Chapter 10. A list of exercises and appropriate references are included at the end of this chapter. © 2013 Elsevier B.V.
author	Contreras, Rubén Horacio Ferraro, Marta Beatriz Ruiz de Azúa, Martín César Aucar, Gustavo A.
author_facet	Contreras, Rubén Horacio Ferraro, Marta Beatriz Ruiz de Azúa, Martín César Aucar, Gustavo A.
author_sort	Contreras, Rubén Horacio
title	Brief account of nonrelativistic theory of NMR parameters
title_short	Brief account of nonrelativistic theory of NMR parameters
title_full	Brief account of nonrelativistic theory of NMR parameters
title_fullStr	Brief account of nonrelativistic theory of NMR parameters
title_full_unstemmed	Brief account of nonrelativistic theory of NMR parameters
title_sort	brief account of nonrelativistic theory of nmr parameters
publishDate	2013
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_18754023_v3_n1_p9_Contreras http://hdl.handle.net/20.500.12110/paper_18754023_v3_n1_p9_Contreras
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_version_	1768545667923312640

Brief account of nonrelativistic theory of NMR parameters

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