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Abstract:

The IPPP‐INDO method is applied to study different interactions as well as transmission mechanisms of 77Se — 77Se coupling constants in cis‐ and trans‐1,2‐bis(methylseleno)ethene. Preferential conformations were determined using a modified version of the PCILO‐CNDO method. The preferential conformation of the cis compound is such that nonbonding electron pairs of both Se atoms overlap to some extent. In this conformation a large and positive through‐space transmission of the Fermi contact term of the 77Se — 77Se coupling takes place, which strongly depends on the Se — Se distances. The similarity between this coupling and others involving different nuclei is discussed. The total calculated coupling is in fair agreement with experimental values for similar compounds. The 77Se — 77Se coupling in the trans‐compound is largely dominated by the orbital interaction, which is mainly transmitted through the vinyl π‐electron system. Copyright © 1987 John Wiley & Sons, Inc.

Registro:

Documento: Artículo
Título:The through‐space transmission of 77Se — 77Se coupling constants
Autor:Contreras, R.H.; Gavarini, H.O.; Natiello, M.A.
Filiación:Departamento de Física, Facultad de Ciencias Exactas Y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón I, Buenos Aires, 1428, Argentina
Año:1987
Volumen:8
Número:3
Página de inicio:265
Página de fin:271
DOI: http://dx.doi.org/10.1002/jcc.540080306
Título revista:Journal of Computational Chemistry
Título revista abreviado:J. Comput. Chem.
ISSN:01928651
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01928651_v8_n3_p265_Contreras

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Citas:

---------- APA ----------
Contreras, R.H., Gavarini, H.O. & Natiello, M.A. (1987) . The through‐space transmission of 77Se — 77Se coupling constants. Journal of Computational Chemistry, 8(3), 265-271.
http://dx.doi.org/10.1002/jcc.540080306
---------- CHICAGO ----------
Contreras, R.H., Gavarini, H.O., Natiello, M.A. "The through‐space transmission of 77Se — 77Se coupling constants" . Journal of Computational Chemistry 8, no. 3 (1987) : 265-271.
http://dx.doi.org/10.1002/jcc.540080306
---------- MLA ----------
Contreras, R.H., Gavarini, H.O., Natiello, M.A. "The through‐space transmission of 77Se — 77Se coupling constants" . Journal of Computational Chemistry, vol. 8, no. 3, 1987, pp. 265-271.
http://dx.doi.org/10.1002/jcc.540080306
---------- VANCOUVER ----------
Contreras, R.H., Gavarini, H.O., Natiello, M.A. The through‐space transmission of 77Se — 77Se coupling constants. J. Comput. Chem. 1987;8(3):265-271.
http://dx.doi.org/10.1002/jcc.540080306