Artículo
Diz, A.C.; Contreras, R.H.; Natiello, M.A.; Gavarini, H.O. "The through‐space transmission of 31P‐31P coupling constants" (1985) Journal of Computational Chemistry. 6(6):647-651
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Abstract:
Inner projections of the polarization propagator (IPPP) are used to study several features of the throughspace transmission of 31P‐31P coupling constants. Cis‐1,2‐diphosphinoethylene is chosen as a model compound. INDO ground state wave functions are used, including two different second‐row parameterizations. Results obtained with a phosphorus spd basis set are also presented. It is found that the overlap of phosphorus lone‐pairs constitute an efficient coupling pathway. Results are discussed in terms of experimental values for similar compounds taken from the literature. Theoretical predictions are in line with experimental trends. Copyright © 1984 John Wiley & Sons, Inc.
Registro:
| Documento: | Artículo |
| Título: | The through‐space transmission of 31P‐31P coupling constants |
| Autor: | Diz, A.C.; Contreras, R.H.; Natiello, M.A.; Gavarini, H.O. |
| Filiación: | Departamento de Física, Facultad de Ciencias Exactas Y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón 1, Buenos Aires, 1428, Argentina |
| Año: | 1985 |
| Volumen: | 6 |
| Número: | 6 |
| Página de inicio: | 647 |
| Página de fin: | 651 |
| DOI: | http://dx.doi.org/10.1002/jcc.540060618 |
| 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_v6_n6_p647_Diz |
Referencias:
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Citas:
---------- APA ----------
Diz, A.C., Contreras, R.H., Natiello, M.A. & Gavarini, H.O. (1985) . The through‐space transmission of 31P‐31P coupling constants. Journal of Computational Chemistry, 6(6), 647-651.http://dx.doi.org/10.1002/jcc.540060618
---------- CHICAGO ----------
Diz, A.C., Contreras, R.H., Natiello, M.A., Gavarini, H.O. "The through‐space transmission of 31P‐31P coupling constants" . Journal of Computational Chemistry 6, no. 6 (1985) : 647-651.http://dx.doi.org/10.1002/jcc.540060618
---------- MLA ----------
Diz, A.C., Contreras, R.H., Natiello, M.A., Gavarini, H.O. "The through‐space transmission of 31P‐31P coupling constants" . Journal of Computational Chemistry, vol. 6, no. 6, 1985, pp. 647-651.http://dx.doi.org/10.1002/jcc.540060618
---------- VANCOUVER ----------
Diz, A.C., Contreras, R.H., Natiello, M.A., Gavarini, H.O. The through‐space transmission of 31P‐31P coupling constants. J. Comput. Chem. 1985;6(6):647-651.http://dx.doi.org/10.1002/jcc.540060618
