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Abstract:

The through‐space transmission of 19F‐19F couplings is analyzed in a model compound employing inner projections of the polarization propagator, at the RPA and monoexcited CI levels, using an INDO ground state wave function. The emphasis of this work is (1) to study the dependence of the through‐space transmitted component of such couplings on the interatomic F‐F distance, and (2) to obtain an intuitive, although rigorous, model to describe the through‐space transmission that could be used as a complementary tool in experimental measurements. In the first case an exponential decay is found and experimental data for different compounds are found to fit this curve fairly well. In the second case, localized molecular orbitals representing chemical functions are plotted, and the way in which they influence the through‐space transmission is analyzed at the perturbator level as well as in inner projected polarization propagator terms. The important role played by the anti‐bonding orbitals and the lone pairs of the F atoms is discussed. Copyright © 1986 John Wiley & Sons, Inc.

Registro:

Documento: Artículo
Título:A polarization propagator analysis of through‐space spin‐spin coupling constants: 19F‐19F couplings
Autor:De Azua, M.C.R.; Diz, A.C.; Giribet, C.G.; Contreras, R.H.; Rae, I.D.
Filiación:Departamento de Física, Facultad de Ciencias Exactas Y Naturales, Univ. de Buenos Aires, Ciudad Universitaria, Pab. 1, Buenos Aires, 1428, Argentina
Department of Chemistry, Monash University, Clayton, Victoria, 3168, Australia
Año:1986
Volumen:30
Número:20 S
Página de inicio:585
Página de fin:601
DOI: http://dx.doi.org/10.1002/qua.560300752
Título revista:International Journal of Quantum Chemistry
Título revista abreviado:Int J Quantum Chem
ISSN:00207608
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v30_n20S_p585_DeAzua

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Citas:

---------- APA ----------
De Azua, M.C.R., Diz, A.C., Giribet, C.G., Contreras, R.H. & Rae, I.D. (1986) . A polarization propagator analysis of through‐space spin‐spin coupling constants: 19F‐19F couplings. International Journal of Quantum Chemistry, 30(20 S), 585-601.
http://dx.doi.org/10.1002/qua.560300752
---------- CHICAGO ----------
De Azua, M.C.R., Diz, A.C., Giribet, C.G., Contreras, R.H., Rae, I.D. "A polarization propagator analysis of through‐space spin‐spin coupling constants: 19F‐19F couplings" . International Journal of Quantum Chemistry 30, no. 20 S (1986) : 585-601.
http://dx.doi.org/10.1002/qua.560300752
---------- MLA ----------
De Azua, M.C.R., Diz, A.C., Giribet, C.G., Contreras, R.H., Rae, I.D. "A polarization propagator analysis of through‐space spin‐spin coupling constants: 19F‐19F couplings" . International Journal of Quantum Chemistry, vol. 30, no. 20 S, 1986, pp. 585-601.
http://dx.doi.org/10.1002/qua.560300752
---------- VANCOUVER ----------
De Azua, M.C.R., Diz, A.C., Giribet, C.G., Contreras, R.H., Rae, I.D. A polarization propagator analysis of through‐space spin‐spin coupling constants: 19F‐19F couplings. Int J Quantum Chem. 1986;30(20 S):585-601.
http://dx.doi.org/10.1002/qua.560300752