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Abstract:

A new method for studying different contributions to the magnetic shielding tensor is proposed. These contributions come from different molecular fragments, which are defined through a localization procedure. They are obtained by means of inner projections of the polarization propagator onto the subspace defined by the chosen molecular fragment. To illustrate the utility of this method, results are presented for the proton desheilding effect of steric crowding. Different degrees of approximation both in the polarization propagator formalism and in the ground state wave function can be used. Results presented in this paper were obtained at the INDO level, within the CHF scheme. Good agreement with experimental values is obtained. Copyright © 1986 John Wiley & Sons, Inc.

Registro:

Documento: Artículo
Título:The use of inner projections of the polarization propagator to study different contributions to the magnetic shielding tensor. I. Proton deshielding by steric compression
Autor:Ferraro, M.B.; Natielo, M.A.; Contreras, R.H.
Filiación:Departmento de Física, Facultad de Ciencias Exactas Y Naturales, Univesidad de Buenos Aires, Ciudad Universitaria, Pabellón I, Buenos Aires, 1428, Argentina
Año:1986
Volumen:30
Número:1
Página de inicio:77
Página de fin:88
DOI: http://dx.doi.org/10.1002/qua.560300108
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_n1_p77_Ferraro

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Citas:

---------- APA ----------
Ferraro, M.B., Natielo, M.A. & Contreras, R.H. (1986) . The use of inner projections of the polarization propagator to study different contributions to the magnetic shielding tensor. I. Proton deshielding by steric compression. International Journal of Quantum Chemistry, 30(1), 77-88.
http://dx.doi.org/10.1002/qua.560300108
---------- CHICAGO ----------
Ferraro, M.B., Natielo, M.A., Contreras, R.H. "The use of inner projections of the polarization propagator to study different contributions to the magnetic shielding tensor. I. Proton deshielding by steric compression" . International Journal of Quantum Chemistry 30, no. 1 (1986) : 77-88.
http://dx.doi.org/10.1002/qua.560300108
---------- MLA ----------
Ferraro, M.B., Natielo, M.A., Contreras, R.H. "The use of inner projections of the polarization propagator to study different contributions to the magnetic shielding tensor. I. Proton deshielding by steric compression" . International Journal of Quantum Chemistry, vol. 30, no. 1, 1986, pp. 77-88.
http://dx.doi.org/10.1002/qua.560300108
---------- VANCOUVER ----------
Ferraro, M.B., Natielo, M.A., Contreras, R.H. The use of inner projections of the polarization propagator to study different contributions to the magnetic shielding tensor. I. Proton deshielding by steric compression. Int J Quantum Chem. 1986;30(1):77-88.
http://dx.doi.org/10.1002/qua.560300108