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Abstract:

Solvent effects on different transmission mechanisms of spin–spin coupling constants are analyzed from a theoretical viewpoint. Medium effects are introduced using the solvaton model, and the decomposition of coupling constants in σ‐ and π‐electron transmitted components is accomplished with the PRMO method. Trends thus obtained are in fairly good agreement with experimental findings reported in the literature. In all types of couplings studied in this work, σ and π components show opposite behavior when increasing the polarity of the solvent. Copyright © 1984 John Wiley & Sons, Inc.

Registro:

Documento: Artículo
Título:A theoretical study of medium effects on the transmission mechanisms of the fermi contact term of spin–spin coupling constants in the acetamide molecule
Autor:Facelli, J.C.; Giribet, C.G.; Contreras, R.H.
Filiación:Departamento de Física, Facultad de Ciencias Exactas Y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón 1, Buenos Aires, 1428, Argentina
Año:1984
Volumen:25
Número:3
Página de inicio:515
Página de fin:525
DOI: http://dx.doi.org/10.1002/qua.560250307
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_v25_n3_p515_Facelli

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Citas:

---------- APA ----------
Facelli, J.C., Giribet, C.G. & Contreras, R.H. (1984) . A theoretical study of medium effects on the transmission mechanisms of the fermi contact term of spin–spin coupling constants in the acetamide molecule. International Journal of Quantum Chemistry, 25(3), 515-525.
http://dx.doi.org/10.1002/qua.560250307
---------- CHICAGO ----------
Facelli, J.C., Giribet, C.G., Contreras, R.H. "A theoretical study of medium effects on the transmission mechanisms of the fermi contact term of spin–spin coupling constants in the acetamide molecule" . International Journal of Quantum Chemistry 25, no. 3 (1984) : 515-525.
http://dx.doi.org/10.1002/qua.560250307
---------- MLA ----------
Facelli, J.C., Giribet, C.G., Contreras, R.H. "A theoretical study of medium effects on the transmission mechanisms of the fermi contact term of spin–spin coupling constants in the acetamide molecule" . International Journal of Quantum Chemistry, vol. 25, no. 3, 1984, pp. 515-525.
http://dx.doi.org/10.1002/qua.560250307
---------- VANCOUVER ----------
Facelli, J.C., Giribet, C.G., Contreras, R.H. A theoretical study of medium effects on the transmission mechanisms of the fermi contact term of spin–spin coupling constants in the acetamide molecule. Int J Quantum Chem. 1984;25(3):515-525.
http://dx.doi.org/10.1002/qua.560250307