Abstract:
The different dependences of NMR spin-spin coupling constants of a medium-sized molecule on the quality of the ground-state wavefunction is studied using three different basis sets of increasing size, namely, 6-31G, 6-31G* and 6-31G**. Calculations of the Fermi contact terms were also carried out using partially uncontracted s and p atomic orbitals with the same exponents as those of the 6-31G basis set. Bicyclo[1.1.1]pentane was chosen as a model compound; it was synthesized for the measurement of several couplings as part of this work in order to compare theoretical results with experimental values. The through-space transmission of couplings via the interaction of rear lobes of orbitals inside the bicyclic cage were studied with the IPPP approach using the above basis sets.
Registro:
Documento: |
Artículo
|
Título: | Ab initio and experimental study of NMR coupling constants in bicyclo[1.1.1]pentane |
Autor: | Lazzeretti, P.; Malagoli, M.; Zanasi, R.; Delia, E.W.; Lochert, I.J.; Giribet, C.G.; De Azúa, M.C.R.; Contreras, R.H. |
Filiación: | Dipartimento di Chimica, Universita degli Studi di Modena, Via Campi 183, 41100 Modena, Italy School of Physical Sciences, Flinders University, Bedford Park, SA 5042, Australia Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Pabellon 1, 1428 Buenos Aires, Argentina Argentine National Research Council, CONICET
|
Año: | 1995
|
Volumen: | 91
|
Número: | 22
|
Página de inicio: | 4031
|
Página de fin: | 4035
|
DOI: |
http://dx.doi.org/10.1039/FT9959104031 |
Título revista: | Journal of the Chemical Society, Faraday Transactions
|
ISSN: | 09565000
|
Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09565000_v91_n22_p4031_Lazzeretti |
Referencias:
- Contreras, R.H., Facelli, J.C., (1993) Ann. Rep. NMR Spectrosc., 27, p. 255
- A Specialist Periodical Report on Nuclear Magnetic Resonance, , G. A. Webb, published annually by The Royal Society of Chemistry, Cambridge, UK;
- Fukui, H., (1994), 23. , Ch. on Theoretical Aspects of Spin-Spin Coupling Constants; Guest, M.F., Saunders, V.R., Overill, R.E., (1978) Mol. Phys., 35, p. 427
- Oddershede, J., (1978) Adv. Quantum Chem., 11, p. 275
- Galasso, V., (1985) J. Chem. Phys., 82, p. 899
- Geertsen, J., Oddershede, J., (1984) J. Chem. Phys., 90, p. 301
- Scuseria, G.E., Engelmann, A.R., Contreras, R.H., (1982) Theoret. Chim. Acta, 61, p. 49
- Righini, R., Giribet, C.G., Ruiz de Azúa, M.C., Contreras, R.H., (1990) Mol. Struct. THEOCHEM, 210, p. 199
- Scuseria, G.E., (1986) Chem. Phys. Lett., 127, p. 236
- Della, E.W., Janowski, W.K., Kasum, B., Kirkbride, K.P., Shirley, N.J., (1992) Heteroatom Chem., 3, p. 33
- Della, E.W., Tsanaktsidis, J., (1988) Organometallics, 7, p. 1178
- Binkley, J.S., Pople, J.A., (1977) J. Chem. Phys., 66, p. 879
- Wiberg, K.B., Conner, D.S., (1966) J. Am. Chem. Soc., 88, p. 4437
- Wilberg, K.B., Williams, V.Z., (1970) J. Org. Chem., 35, p. 369
- Della, E.W., Taylor, D.K., (1999) Aust. J. Chem., 43, p. 945
- 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
- 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, C.V., Jr., Rescigno, T.N., Yaeger, D.L., McKoy, V., (1977) Methods of Electron Structure Theory, 3, p. 339. , H. F. Schaefer III, Plenum, New York
- Galasso, V., Lazzeretti, P., Rossi, E., Zanasi, R., (1983) J. Chem. Phys., 79, p. 1554
- Engelmann, A.R., Contreras, R.H., (1983) Int. J. Quantum Chem., 23, p. 1033
- Natiello, M.A., Contreras, R.H., (1984) Chem. Phys. Lett., 104, p. 568
- Engelmann, A.R., Natiello, M.A., Scuseria, G.E., Contreras, R.H., (1986) Comput. Phys. Commun., 39, p. 409
- Chiang, J.F., Bauer, S.H., (1970) J. Am. Chem. Soc., 92, p. 1614
- Scuseria, G.E., (1986) Chem. Phys., 107, p. 417
- Kowalewski, J., (1982) Annu. Rep. NMR Spectrosc., 12, p. 81
- Lazzeretti, P., Zanasi, R., (1982) J. Chem. Phys., 77, p. 2448
- Geertsen, J., Oddershede, J., Raynes, W.T., (1993) Magn. Reson. Chem., 31, p. 722
- Klessinger, M., Bolte, P., (1988) J. Mol. Struct. THEOCHEM, 169, p. 119
- Scuseria, G.E., Facelli, J.C., Contreras, R.H., Engelmann, A.R., (1983) Chem. Phys. Lett., 96, p. 560
- Contreras, R.H., Scuseria, G.E., (1984) Org. Magn. Reson., 22, p. 411
- Aucar, G.A., Ruiz de Azúa, M.C., Giribet, C.G., Contreras, R.H., (1990) J. Mol. Struct. THEOCHEM, 205, p. 79
- Krividin, L.B., Della, E.W., (1991) Prog. NMR Spectrosc., 23, p. 301
- Della, E.W., Pigou, P.E., Taylor, D.K., Krivdin, L.B., Contreras, R.H., (1993) Aust. J. Chem., 46, p. 63
- Aucar, G.A., Zunino, V., Ferraro, M.B., Giribet, C.G., Ruiz de Azúa, M.C., Contreras, R.H., (1990) J. Mol. Struct. THEOCHEM, 205, p. 63
- Barfield, M., Della, E.W., Pigou, P.E., (1984) J. Am. Chem. Soc., 106, p. 5051
- Contreras, R.H., Natiello, M.A., Scuseria, G.E., (1985) Magn. Reson. Rev., 9, p. 239
- Pérez, J.E., Ortiz, F.S., Contreras, R.H., Giribet, C.G., Ruiz de Azúa, M.C., (1990) J. Mol. Struct. THEOCHEM, 210, p. 193
- de Kowalewski, D.G., Contreras, R.H., Engelmann, A.R., Facelli, J.C., Durán, J.C., (1981) Org. Magn. Reson., 17, p. 199
Citas:
---------- APA ----------
Lazzeretti, P., Malagoli, M., Zanasi, R., Delia, E.W., Lochert, I.J., Giribet, C.G., De Azúa, M.C.R.,..., Contreras, R.H.
(1995)
. Ab initio and experimental study of NMR coupling constants in bicyclo[1.1.1]pentane. Journal of the Chemical Society, Faraday Transactions, 91(22), 4031-4035.
http://dx.doi.org/10.1039/FT9959104031---------- CHICAGO ----------
Lazzeretti, P., Malagoli, M., Zanasi, R., Delia, E.W., Lochert, I.J., Giribet, C.G., et al.
"Ab initio and experimental study of NMR coupling constants in bicyclo[1.1.1]pentane"
. Journal of the Chemical Society, Faraday Transactions 91, no. 22
(1995) : 4031-4035.
http://dx.doi.org/10.1039/FT9959104031---------- MLA ----------
Lazzeretti, P., Malagoli, M., Zanasi, R., Delia, E.W., Lochert, I.J., Giribet, C.G., et al.
"Ab initio and experimental study of NMR coupling constants in bicyclo[1.1.1]pentane"
. Journal of the Chemical Society, Faraday Transactions, vol. 91, no. 22, 1995, pp. 4031-4035.
http://dx.doi.org/10.1039/FT9959104031---------- VANCOUVER ----------
Lazzeretti, P., Malagoli, M., Zanasi, R., Delia, E.W., Lochert, I.J., Giribet, C.G., et al. Ab initio and experimental study of NMR coupling constants in bicyclo[1.1.1]pentane. 1995;91(22):4031-4035.
http://dx.doi.org/10.1039/FT9959104031