Artículo
Giribet, C.G.; Vizioli, C.V.; Ruiz De Azúa, M.C.; Contreras, R.H.; Dannenberg, J.J.; Masunov, A. "Proximity effects on nuclear spin-spin coupling constants. Part 2. - The electric field effect on 1J(CH) couplings" (1996) Journal of the Chemical Society - Faraday Transactions. 92(17):3029-3033
Estamos trabajando para incorporar este artículo al repositorio
Consulte la política de Acceso Abierto del editor
Abstract:
The electric field effect on 1J(CH) for C(sp3)-H and C(sp)-H bonds is studied by means of the IPPP-CLOPPA method at an ab initio level. Opposite trends for the dominant Fermi contact, FC, term in both types of bonds are found. It is shown that these opposite trends originate in the π-electronic system associated with the carbon atom in C(sp)-H bonds. In fact, while the σ-transmitted component of the FC term behaves like the FC term in a C(sp3)-H bond, the π-transmitted component shows an opposite electric field effect. Results are compared with the proximity effects that an atom bearing lone pairs exerts on these couplings, which were studied in Part 1 of this series of papers. The influence of an electric field on the bond lengths of these two types of bonds is also analysed.
Registro:
| Documento: | Artículo |
| Título: | Proximity effects on nuclear spin-spin coupling constants. Part 2. - The electric field effect on 1J(CH) couplings |
| Autor: | Giribet, C.G.; Vizioli, C.V.; Ruiz De Azúa, M.C.; Contreras, R.H.; Dannenberg, J.J.; Masunov, A. |
| Filiación: | Departamento de Física, Fac. de Cs. Exactas y Naturales, Pab. 1, 1428, Buenos Aires, Argentina City University of New York, Hunter College, Graduate School, 695 Park Avenue, New York, NY 10021, United States Argentine Research Council |
| Año: | 1996 |
| Volumen: | 92 |
| Número: | 17 |
| Página de inicio: | 3029 |
| Página de fin: | 3033 |
| DOI: | http://dx.doi.org/10.1039/FT9969203029 |
| Título revista: | Journal of the Chemical Society - Faraday Transactions |
| ISSN: | 09565000 |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09565000_v92_n17_p3029_Giribet |
Referencias:
- Vizioli, C., Ruiz De Azúa, M.C., Giribet, C.G., Contreras, R.H., Turi, L., Dannenberg, J.J., Rae, I.D., Lazzeretti, P., (1994) J. Phys. Chem., 98, p. 8858
- Green, R.D., (1973) Hydrogen Bonding by C-H Groups, , Macmillan, London
- Murthy, F.A.S.N., Rao, C.N.R., (1968) Appl. Spectrosc. Rev., 2, p. 69
- Turi, L., Dannenberg, J.J., (1993) J. Phys. Chem., 97, p. 7899
- Cense, J.M., Aganov, V., Ceolin, R., Ladure, P., Rodier, N., (1994) Struct. Chem., 5, p. 79
- Steiner, T., (1994) J. Chem. Soc., Chem. Commun., p. 2341
- Sharma, C.V.K., Desiraju, G.R., (1994) J. Chem. Soc., Perkin Trans. 2, p. 2345
- Turi, L., Dannenberg, J.J., (1995) J. Phys. Chem., 99, p. 639
- Szczesniak, M.M., Chalasinski, G., Cybulski, S.M., Cieplak, P., (1993) J. Chem. Phys., 98, p. 3078
- Turi, L., Dannenberg, J.J., (1994) Chem. Mater., 6, p. 1313
- Turi, L., Dannenberg, J.J., (1993) J. Phys. Chem., 97, p. 12197
- Turi, L., Dannenberg, J.J., (1994) J. Am. Chem. Soc., 115, p. 8714
- Vinson, L., Dannenberg, J.J., (1989) J. Am. Chem. Soc., 111, p. 2777
- Desiraju, G.R., (1991) Acc. Chem. Reson., 24, p. 290
- Gilli, G., Bellucci, F., Ferretti, V., Bertolasi, V., (1989) J. Am. Chem. Soc., 111, p. 1023
- Bertolasi, V., Gilli, P., Ferretti, V., Gilli, G., (1991) J. Am. Chem. Soc., 113, p. 4917
- Gilli, G., Bertolasi, V., Ferretti, V., Gilli, P., (1993) Acta Crystallogr., Sect. B, 49, p. 564
- Neuheuser, T., Hess, B.A., Reutel, C., Weber, E., (1994) J. Phys. Chem., 98, p. 6459
- Popelier, P.L.A., Bader, R.F.W., (1992) Chem. Phys. Lett., 189, p. 542
- Steiner, T., (1995) J. Chem. Soc., Perkin Trans. 2, p. 1315
- King, B.F., Weinhold, F., (1995) J. Chem. Phys., 103, p. 333
- Afonin, A.V., Andriyankov, M.A., (1988) Zh. Org. Khim., 24, p. 1034
- Afonin, A.V., Sigalov, M.V., Korustova, S.E., Aliev, I.A., Vashchenko, A.V., Trofimov, B.A., (1990) Magn. Reson. Chem., 28, p. 580
- Satonaka, H., Abe, K., Hirota, M., (1987) Bull. Chem. Soc. Jpn., 60, p. 953
- Satonaka, H., Abe, K., Hirota, M., (1988) Bull. Chem. Soc. Jpn., 61, p. 2031
- Engelmann, A.R., Contreras, R.H., (1983) Int. J. Quantum Chem., 23, p. 1033
- Ruiz De Azua, M.C., Diz, A.C., Giribet, C.G., Contreras, R.H., Rae, I.D., (1986) Int. J. Quantum Chem., S20, p. 585
- Diz, A.C., Giribet, C.G., Ruiz De Azúa, M.C., Contreras, R.H., (1990) Int. J. Quantum Chem., 37, p. 663
- Contreras, R.H., Ruiz De Azúa, M.C., Giribet, C.G., Aucar, G.A., Lobayan De Bonczok, R., (1993) J. Mol. Struct. Theochem, 284, p. 249
- Lazzeretti, P., Zanasi, R., (1982) J. Chem. Phys., 77, p. 2448
- Lazzeretti, P., (1979) Int. J. Quantum Chem., 15, p. 181
- Lazzeretti, P., (1979) J. Chem. Phys., 71, p. 2514
- McCurdy Jr., C.V., Rescigno, T.N., Yaeger, D.L., McKoy, V., (1977) Methods of Electronic Structure Theory, 3, p. 339. , ed. H. F. Schaefer III, Plenum, New York
- Hehre, W.J., Ditchfield, R., Pople, J.A., (1972) J. Chem. Phys., 56, p. 2257
- Löwdin, P.O., (1965) Phys. Rev. A, 139, p. 357
- Frisch, M.J., Trucks, G.W., Head-Gordon, M., Gill, P.M.W., Wong, M.W., Foresman, J.B., Johnson, B.G., Pople, J.A., (1992) Program Gaussian 92, Revision E.2, , Gaussian Inc., Pittsburgh, PA
- Schmidt, M.W., Boatz, J.A., Baldridge, K.K., Koseki, S., Gordon, M.S., Elbert, S.T., Lam, B., (1987) QCPE Bull., 7, p. 115
- Meunier, A., Levy, B., Berthier, G., (1973) Theor. Chim. Acta, 29, p. 49
- Boys, S.F., Benardi, F., (1970) Mol. Phys., 19, p. 553
- Mayer, I., Surjan, P.R., (1992) Chem. Phys. Lett., 191, p. 497
- Turi, L., Dannenberg, J.J., (1993) J. Phys. Chem., 97, p. 2488
- Scheiner, S., (1991) Reviews in Computational Chemistry, 2, p. 165. , ed. K. K. B. Lipkowitz and D. B. Boyd, VCH Publishers Inc., New York ch. 5
Citas:
---------- APA ----------
Giribet, C.G., Vizioli, C.V., Ruiz De Azúa, M.C., Contreras, R.H., Dannenberg, J.J. & Masunov, A. (1996) . Proximity effects on nuclear spin-spin coupling constants. Part 2. - The electric field effect on 1J(CH) couplings. Journal of the Chemical Society - Faraday Transactions, 92(17), 3029-3033.http://dx.doi.org/10.1039/FT9969203029
---------- CHICAGO ----------
Giribet, C.G., Vizioli, C.V., Ruiz De Azúa, M.C., Contreras, R.H., Dannenberg, J.J., Masunov, A. "Proximity effects on nuclear spin-spin coupling constants. Part 2. - The electric field effect on 1J(CH) couplings" . Journal of the Chemical Society - Faraday Transactions 92, no. 17 (1996) : 3029-3033.http://dx.doi.org/10.1039/FT9969203029
---------- MLA ----------
Giribet, C.G., Vizioli, C.V., Ruiz De Azúa, M.C., Contreras, R.H., Dannenberg, J.J., Masunov, A. "Proximity effects on nuclear spin-spin coupling constants. Part 2. - The electric field effect on 1J(CH) couplings" . Journal of the Chemical Society - Faraday Transactions, vol. 92, no. 17, 1996, pp. 3029-3033.http://dx.doi.org/10.1039/FT9969203029
---------- VANCOUVER ----------
Giribet, C.G., Vizioli, C.V., Ruiz De Azúa, M.C., Contreras, R.H., Dannenberg, J.J., Masunov, A. Proximity effects on nuclear spin-spin coupling constants. Part 2. - The electric field effect on 1J(CH) couplings. 1996;92(17):3029-3033.http://dx.doi.org/10.1039/FT9969203029
