Artículo
Gavarini, H.O.; Natiello, M.A.; Contreras, R.H. "A polarization propagator analysis of the geminal 31P-31P coupling in bis(difluorophosphino)amine{star operator}" (1985) Theoretica Chimica Acta. 68(2):171-178
Estamos trabajando para incorporar este artículo al repositorio
Consulte la política de Acceso Abierto del editor
Abstract:
Inner projections of the polarization propagator (IPPP) are used to decompose in through-space and through-bond contributions the two-bond P-P coupling in PF2-NH-PF2. This study is carried out using a ground state INDO wavefunction. Results for a phosphorus sp and spd atomic basis sets are compared. Several experimental trends are correctly reproduced using either of them. It is concluded that the overlap of the lone pair of both P atoms constitutes a very efficient pathway for transmitting through-space the spin information associated to the Fermi contact term. © 1985 Springer-Verlag.
Registro:
| Documento: | Artículo |
| Título: | A polarization propagator analysis of the geminal 31P-31P coupling in bis(difluorophosphino)amine{star operator} |
| Autor: | Gavarini, H.O.; Natiello, M.A.; Contreras, R.H. |
| Filiación: | Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón I, Buenos Aires, 1428, Argentina |
| Palabras clave: | IPPP-INDO; NMR couplings; P spd basis set; Through-space |
| Año: | 1985 |
| Volumen: | 68 |
| Número: | 2 |
| Página de inicio: | 171 |
| Página de fin: | 178 |
| DOI: | http://dx.doi.org/10.1007/BF00527533 |
| Título revista: | Theoretica Chimica Acta |
| Título revista abreviado: | Theoret. Chim. Acta |
| ISSN: | 00405744 |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00405744_v68_n2_p171_Gavarini |
Referencias:
- Ebsworth, E. A. V., Rankin, D. W. H., Wright, J. G.: J. Chem. Soc. Dalton Trans. 2348 (1977); Ebsworth, E. A. V., Rankin, D. W. H., Wright, J. G.: J. Chem. Soc. Dalton Trans, 1065 (1979); Nixon, J.F., Phosphorus?fluorine compounds. Part X. Alkylaminobisdichloro- and alkylaminobisdifluoro-phosphines (1968) Journal of the Chemical Society A: Inorganic, Physical, Theoretical, p. 2689. , (A)
- Light, R.W., Paine, R.T., Maier, D.E., (1979) Inorg. Chem., 18, p. 2345
- King, R.B., Lee, T.W., (1982) Inorg. Chem., 21, p. 319
- Johnson, T.R., Nixon, J.F., Phosphorus?fluorine chemistry. Part XVI. Phosphorus?phosphorus coupling constants, 2 J(PMP?) in ethylaminobisdifluorophosphine complexes of chromium, molybdenum, and tungsten carbonyls (1969) Journal of the Chemical Society A: Inorganic, Physical, Theoretical, p. 2518. , (A)
- Nixon, J. F.: Chem. Commun. 669 (1969); Newton, M.G., King, R.B., Chang, M., Gimeno, J., (1977) J. Am. Chem. Soc., 99, p. 2802
- Hedberg, E., Hedberg, L., Hedberg, K., (1974) J. Am. Chem. Soc., 96, p. 4417
- Contreras, R.H., Natiello, M.A., Scuseria, G.E., (1985) Magnetic Resonance Review, Vol. 9, p. 239. , C. P., Poole, Jr., Gordon and Breach, London
- Nöth, H., Fluck, E., (1984) Naturforsch., 39 b, p. 744
- 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
- Galasso, V., (1979) J. Magn. Reson., 34, p. 199
- Galasso, V., (1979) J. Magn. Reson., 36, p. 181
- Duangthai, S., Webb, G.A., Some INDO calculations of the dependence of one-bond phosphorus-phosphorus coupling upon molecular geometry (1983) Organic Magnetic Resonance, 21, p. 199
- Natiello, M.A., Scuseria, G.E., Contreras, R.H., (1984) Chem. Phys. Lett., 108, p. 589
- Beer, M. D.: Daresbury Laboratory, NMR Program Library; Pople, J.A., Beveridge, D.L., (1970) Approximate Molecular Orbital Theory, , McGraw-Hill, New York
- Beer, M.D., Grinter, R., (1977) J. Magn. Reson., 26, p. 421
- Marsh, F.J., Gordon, M.S., (1976) J. Mol. Struct., 31, p. 345
- Pople, J.A., Gordon, M., (1967) J. Am. Chem. Soc., 89, p. 4253
- Armstrong, D. R., Perkins, P. G., Stewart, J. J. P.: J. Chem. Soc. Dalton Trans. 838 (1973); Scuseria, G.E., Contreras, R.H., Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants (1981) Theoretica Chimica Acta, 59, p. 437
Citas:
---------- APA ----------
Gavarini, H.O., Natiello, M.A. & Contreras, R.H. (1985) . A polarization propagator analysis of the geminal 31P-31P coupling in bis(difluorophosphino)amine{star operator}. Theoretica Chimica Acta, 68(2), 171-178.http://dx.doi.org/10.1007/BF00527533
---------- CHICAGO ----------
Gavarini, H.O., Natiello, M.A., Contreras, R.H. "A polarization propagator analysis of the geminal 31P-31P coupling in bis(difluorophosphino)amine{star operator}" . Theoretica Chimica Acta 68, no. 2 (1985) : 171-178.http://dx.doi.org/10.1007/BF00527533
---------- MLA ----------
Gavarini, H.O., Natiello, M.A., Contreras, R.H. "A polarization propagator analysis of the geminal 31P-31P coupling in bis(difluorophosphino)amine{star operator}" . Theoretica Chimica Acta, vol. 68, no. 2, 1985, pp. 171-178.http://dx.doi.org/10.1007/BF00527533
---------- VANCOUVER ----------
Gavarini, H.O., Natiello, M.A., Contreras, R.H. A polarization propagator analysis of the geminal 31P-31P coupling in bis(difluorophosphino)amine{star operator}. Theoret. Chim. Acta. 1985;68(2):171-178.http://dx.doi.org/10.1007/BF00527533
