The through‐space transmission of 31P‐31P coupling constants
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 paramete...
| Autor principal: | |
|---|---|
| Otros Autores: | , , |
| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
| Publicado: |
1985
|
| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
| Aporte de: | Registro referencial: Solicitar el recurso aquí |
| LEADER | 04875caa a22005537a 4500 | ||
|---|---|---|---|
| 001 | PAPER-12121 | ||
| 003 | AR-BaUEN | ||
| 005 | 20250204095443.0 | ||
| 008 | 190411s1985 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-84988110438 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Diz, A.C. | |
| 245 | 1 | 4 | |a The through‐space transmission of 31P‐31P coupling constants |
| 260 | |c 1985 | ||
| 270 | 1 | 0 | |m Contreras, R.H.; Departamento de Física, Facultad de Ciencias Exactas Y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón 1, Buenos Aires, 1428, Argentina |
| 504 | |a Zschynke, A., Mügge, C., Meyer, H., Tzschach, A., Jurkschat, K., 1H NMR study of 2,8-dithia-1,5-dielementbicyclo[3.3.0]octanes (1983) Organic Magnetic Resonance, 21, p. 315. , a | ||
| 504 | |a Quin, L.D., (1981) The Heterocyclic Chemistry of Phosphorus, , b., Wiley‐Interscience, New York | ||
| 504 | |a Gorenstein, D.G., (1983) Progr. NMR Spectrosc., 16, p. 1. , c | ||
| 504 | |a Ebsworth, E.A.V., Rankin, D.W.H., Wright, J.G., (1979) J. Chem. Soc. Dalton Trans., 1065 | ||
| 504 | |a Carty, A.J., Johnson, D.K., Jacobson, S.E., (1979) J. Am. Chem. Soc., 101, p. 5612 | ||
| 504 | |a Contreras, R.H., Natiello, M.A., Scuseria, G.E., (1985) Magnetic Resonance Review, 9, p. 239. , C. P. Poole Jr., Gordon and Breach, London | ||
| 504 | |a Barfield, M., Chakrabarti, B., (1969) Chem. Rev., 69, p. 757. , a | ||
| 504 | |a Murrell, J.N., (1970) Prog. NMR Spectrosc., 6, p. 1. , b | ||
| 504 | |a Hilton, J., Sutcliffe, L.H., (1975) Prog. NMR Spectrosc., 10, p. 27. , c | ||
| 504 | |a Kowalewski, J., (1977) Prog. NMR Spectrosc., 11, p. 1. , d | ||
| 504 | |a Kowalewski, J., (1982) Annual Reports on NMR Spectroscopy, 1 A, p. 81. , e., G. A. Webb, Academic, London | ||
| 504 | |a Engelmann, A.R., Contreras, R.H., Transmission mechanisms of spin-spin coupling constants within theCHF approximation: Their study using inner projections of the polarization propagator (1983) International Journal of Quantum Chemistry, 23, p. 1033 | ||
| 504 | |a Natiello, M.A., Scuseria, G.E., Contreras, R.H., (1984) Chem. Phys. Lett., 108, p. 589 | ||
| 504 | |a Pople, J.A., Beveridge, D.L., (1970) Approximate Molecular Orbital Theory, , McGraw Hill, New York | ||
| 504 | |a Gavarini, H.O., Natiello, M.A., Contreras, R.H., (1985) Theoret. Chim. Acta, 68, p. 171 | ||
| 504 | |a Linderberg, J., Öhrn, Y., (1973) Propagators in Quantum Chemistry, , Academic, London | ||
| 504 | |a Stevens, R.M., Pitzer, R.M., Lipscomb, W.N., (1963) J. Chem. Phys., 38, p. 550 | ||
| 504 | |a Blizzard, A.C., Santry, D.P., (1971) J. Chem. Phys., 55, p. 950. , a | ||
| 504 | |a (1973) J. Chem. Phys., 58, p. 4714. , b | ||
| 504 | |a CNINDO 3.3.3 program, by M. D. Beer, NMR Program Library, Daresbury, Warrington, WA4 4AD, U.K; Pople, J.A., Gordon, M., (1967) J. Am. Chem. Soc., 89, p. 4253 | ||
| 504 | |a Sutton, L.E., (1959) Table of Interatomic Distances and Configurations in Molecules and Ions, , The Chemical Society, London, and Supplement, 1965 | ||
| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a 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. |l eng | |
| 593 | |a Departamento de Física, Facultad de Ciencias Exactas Y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón 1, Buenos Aires, 1428, Argentina | ||
| 700 | 1 | |a Contreras, Rubén Horacio | |
| 700 | 1 | |a Natiello, M.A. | |
| 700 | 1 | |a Gavarini, H.O. | |
| 773 | 0 | |d 1985 |g v. 6 |h pp. 647-651 |k n. 6 |p J. Comput. Chem. |x 01928651 |w (AR-BaUEN)CENRE-323 |t Journal of Computational Chemistry | |
| 856 | 4 | 1 | |u https://www.scopus.com/inward/record.uri?eid=2-s2.0-84988110438&doi=10.1002%2fjcc.540060618&partnerID=40&md5=92353e552c44d3adc2877c638052cc3a |x registro |y Registro en Scopus |
| 856 | 4 | 0 | |u https://doi.org/10.1002/jcc.540060618 |x doi |y DOI |
| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_01928651_v6_n6_p647_Diz |x handle |y Handle |
| 856 | 4 | 0 | |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01928651_v6_n6_p647_Diz |x registro |y Registro en la Biblioteca Digital |
| 961 | |a paper_01928651_v6_n6_p647_Diz |b paper |c PE | ||
| 962 | |a info:eu-repo/semantics/article |a info:ar-repo/semantics/artículo |b info:eu-repo/semantics/publishedVersion | ||