Brief account of nonrelativistic theory of NMR parameters
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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todo:paper_18754023_v3_n1_p9_Contreras2023-10-03T16:34:14Z Brief account of nonrelativistic theory of NMR parameters Contreras, R.H. Ferraro, M.B. Ruiz de Azúa, M.C. Aucar, G.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. SER info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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, R.H. Ferraro, M.B. Ruiz de Azúa, M.C. Aucar, G.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. |
| format |
SER |
| author |
Contreras, R.H. Ferraro, M.B. Ruiz de Azúa, M.C. Aucar, G.A. |
| author_facet |
Contreras, R.H. Ferraro, M.B. Ruiz de Azúa, M.C. Aucar, G.A. |
| author_sort |
Contreras, R.H. |
| 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 |
| url |
http://hdl.handle.net/20.500.12110/paper_18754023_v3_n1_p9_Contreras |
| work_keys_str_mv |
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