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
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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| Otros Autores: | , , , |
| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
| Publicado: |
1983
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
| Aporte de: | Registro referencial: Solicitar el recurso aquí |
| LEADER | 08074caa a22008777a 4500 | ||
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| 001 | PAPER-1214 | ||
| 003 | AR-BaUEN | ||
| 005 | 20250205084130.0 | ||
| 008 | 190411s1983 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-33745409154 | |
| 030 | |a THEOD | ||
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Facelli, J.C. | |
| 245 | 1 | 4 | |a 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 |
| 260 | |c 1983 | ||
| 270 | 1 | 0 | |m Facelli, J.C.; Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon 1, 1428 Buenos Aires, Argentina |
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| 504 | |a Facelli, Contreras, Inclusion of hydrogenp orbitals in the semiempirical calculation ofNMR parameters. III:INDO CHF calculations of orbital and dipolar contributions to spin-spin coupling constants involving protons (1981) International Journal of Quantum Chemistry, 20, p. 909 | ||
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| 504 | |a ITRCAL program, Nicolet Users Library | ||
| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a 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. |l eng | |
| 536 | |a Detalles de la financiación: National Council for Scientific Research | ||
| 536 | |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas | ||
| 536 | |a Detalles de la financiación: Grants from the Argentine National Research Council (CONICET) and from the Argentine Science and Technology Secretariat (SUBCYT) are gratefully acknowledged. The authors also appreciate the computational time provided by the CTCS, a joint project between the University of Buenos Aires and IBM Argentina. | ||
| 593 | |a Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon 1, 1428 Buenos Aires, Argentina | ||
| 700 | 1 | |a Contreras, Rubén Horacio | |
| 700 | 1 | |a de Kowalewski, D.G. | |
| 700 | 1 | |a Kowalewski, V.J. | |
| 700 | 1 | |a Piegala, R.N. | |
| 773 | 0 | |d 1983 |g v. 94 |h pp. 163-172 |k n. 1-2 |p J. Mol. Struct. THEOCHEM |x 01661280 |w (AR-BaUEN)CENRE-1043 |t Journal of Molecular Structure: THEOCHEM | |
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