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, J.C., Contreras, R.H., de Kowalewski, D.G., Kowalewski, V.J., Piegala, R.N.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01661280_v94_n1-2_p163_Facelli
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario: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.

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