The importance of the localization of the π-electron system on its ability to transmit the fermi contact term of HH coupling constants. A theoretical and experimental study

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Semiquantitative relationships between the localization of a π-electron system and its capacity to contribute to the spin-spin coupling constants are found theoretically and experimentally. Theoretically, enlargements of the INDO basis set and the tautomeric structures of 2-hydroxypyridine are used....

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Detalles Bibliográficos
Autores principales: Facelli, Julio César, Contreras, Rubén Horacio, Kowalewski, Valdemar J.
Publicado: 1983
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v94_n1-2_p163_Facelli
http://hdl.handle.net/20.500.12110/paper_01661280_v94_n1-2_p163_Facelli
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_01661280_v94_n1-2_p163_Facelli
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spelling paper:paper_01661280_v94_n1-2_p163_Facelli2023-06-08T15:15:25Z The importance of the localization of the π-electron system on its ability to transmit the fermi contact term of HH coupling constants. A theoretical and experimental study Facelli, Julio César Contreras, Rubén Horacio Kowalewski, Valdemar J. Semiquantitative relationships between the localization of a π-electron system and its capacity to contribute to the spin-spin coupling constants are found theoretically and experimentally. Theoretically, enlargements of the INDO basis set and the tautomeric structures of 2-hydroxypyridine are used. Experimentally, the long-range HH coupling constants in 6-methyl-2-pyridone are compared with the corresponding couplings in 2-X-6-methylpyridines (X = amino, formyl, cyano). Evidence shows that the π-contribution to the HH coupling constants is greater when the localization of this electron system is increased. © 1983. Fil:Facelli, J.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Kowalewski, V.J. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 1983 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v94_n1-2_p163_Facelli http://hdl.handle.net/20.500.12110/paper_01661280_v94_n1-2_p163_Facelli
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description Semiquantitative relationships between the localization of a π-electron system and its capacity to contribute to the spin-spin coupling constants are found theoretically and experimentally. Theoretically, enlargements of the INDO basis set and the tautomeric structures of 2-hydroxypyridine are used. Experimentally, the long-range HH coupling constants in 6-methyl-2-pyridone are compared with the corresponding couplings in 2-X-6-methylpyridines (X = amino, formyl, cyano). Evidence shows that the π-contribution to the HH coupling constants is greater when the localization of this electron system is increased. © 1983.
author Facelli, Julio César
Contreras, Rubén Horacio
Kowalewski, Valdemar J.
spellingShingle Facelli, Julio César
Contreras, Rubén Horacio
Kowalewski, Valdemar J.
The importance of the localization of the π-electron system on its ability to transmit the fermi contact term of HH coupling constants. A theoretical and experimental study
author_facet Facelli, Julio César
Contreras, Rubén Horacio
Kowalewski, Valdemar J.
author_sort Facelli, Julio César
title The importance of the localization of the π-electron system on its ability to transmit the fermi contact term of HH coupling constants. A theoretical and experimental study
title_short The importance of the localization of the π-electron system on its ability to transmit the fermi contact term of HH coupling constants. A theoretical and experimental study
title_full The importance of the localization of the π-electron system on its ability to transmit the fermi contact term of HH coupling constants. A theoretical and experimental study
title_fullStr The importance of the localization of the π-electron system on its ability to transmit the fermi contact term of HH coupling constants. A theoretical and experimental study
title_full_unstemmed The importance of the localization of the π-electron system on its ability to transmit the fermi contact term of HH coupling constants. A theoretical and experimental study
title_sort importance of the localization of the π-electron system on its ability to transmit the fermi contact term of hh coupling constants. a theoretical and experimental study
publishDate 1983
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v94_n1-2_p163_Facelli
http://hdl.handle.net/20.500.12110/paper_01661280_v94_n1-2_p163_Facelli
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