Polarization propagator analysis of the through space transmission of spin-spin coupling constants by overlap of lone pairs
The inner projections of the polarization propagator (IPPP) technique together with the decomposition into contributions from localized orbitals within the polarization propagator approach (CLOPPA) are applied to study different features of the spin-spin coupling constants between atoms bearing lone...
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| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
| Publicado: |
1993
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| LEADER | 08813caa a22008897a 4500 | ||
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| 001 | PAPER-129 | ||
| 003 | AR-BaUEN | ||
| 005 | 20250204094036.0 | ||
| 008 | 190411s1993 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-0012696362 | |
| 030 | |a JMOSB | ||
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Giribet, C.G. | |
| 245 | 1 | 0 | |a Polarization propagator analysis of the through space transmission of spin-spin coupling constants by overlap of lone pairs |
| 260 | |c 1993 | ||
| 270 | 1 | 0 | |m Contreras, R.H.; 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 (b) R.H. Contreras and J.C. Facelli, in G.A. Webb (Ed.), Annual Reports on NMR Spectroscopy, Academic Press, London, in press; Englemann, Contreras, Transmission mechanisms of spin-spin coupling constants within theCHF approximation: Their study using inner projections of the polarization propagator (1983) International Journal of Quantum Chemistry, 23, p. 1033 | ||
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| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a The inner projections of the polarization propagator (IPPP) technique together with the decomposition into contributions from localized orbitals within the polarization propagator approach (CLOPPA) are applied to study different features of the spin-spin coupling constants between atoms bearing lone pairs which overlap to a considerable extent. Model compounds are chosen to study 4J(FN), 2J(FN), 2J(PP) and 2J(SeSe) couplings. Calculations are performed at the INDO level. Total calculated couplings are in reasonable agreement with experimental values. Through space transmitted components as well as total couplings are analyzed yielding insight into factors affecting both the polarization propagator and the perturbations. It is found that only the F and Se lone pairs with the largest s character make significant contributions to the through space transmission of the Fermi contact interaction. © 1993. |l eng | |
| 536 | |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas | ||
| 536 | |a Detalles de la financiación: ’ Member .of the Argentine National (CONICET). *With a fellowship from CONICET. | ||
| 593 | |a Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon 1, 1428 Buenos Aires, Argentina | ||
| 593 | |a Departamento de Física, Facultad de Ciencias Exactas y Naturales y Agrimensura, UNNE, 3400 Corrientes, Argentina | ||
| 700 | 1 | |a de Azúa, M.C.R. | |
| 700 | 1 | |a Contreras, Rubén Horacio | |
| 700 | 1 | |a de Bonczok, R.L. | |
| 700 | 1 | |a Aucar, G.A. | |
| 700 | 1 | |a Gómez, S. | |
| 773 | 0 | |d 1993 |g v. 300 |h pp. 467-477 |k n. C |p J. Mol. Struct. |x 00222860 |w (AR-BaUEN)CENRE-222 |t Journal of Molecular Structure | |
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