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Lazzeretti, P.; Malagoli, M.; Zanasi, R.; Delia, E.W.; Lochert, I.J.; Giribet, C.G.; De Azúa, M.C.R.; Contreras, R.H. "Ab initio and experimental study of NMR coupling constants in bicyclo[1.1.1]pentane" (1995) Journal of the Chemical Society, Faraday Transactions. 91(22):4031-4035
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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

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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