Artículo
Esteban, A.L.; Galache, M.P.; Mora, F.; Díez, E.; Casanueva, J.; San Fabián, J.; Barone, V.; Peralta, J.E.; Contreras, R.H. "Vicinal NMR proton - Proton coupling constants. An NBO analysis" (2001) Journal of Physical Chemistry A. 105(21):5298-5303
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Abstract:
A method of natural bond orbital (NBO) interactions between bonds and antibonds, σm → σn*, has been developed for analyzing vicinal proton - proton coupling constants, 3JHH. The contribution to 3JHH from such an interaction σm → σn* is defined as Jmn* and is obtained following these three steps: (i) the SOS scheme is used to calculate 3JHH; (ii) the same calculation is repeated after deleting the relevant off-diagonal elements in the NBO Fock matrix; (iii) Jmn* is obtained as the difference between those calculated in steps i and ii. Application of this method to the ethane and fluoroethane molecules shows that the main contribution to 3JHH comes from the through space term while the substitution of a hydrogen in ethane by a fluorine changes this through space term and, in addition, gives a direct contribution to 3JHH. © 2001 American Chemical Society.
Registro:
| Documento: | Artículo |
| Título: | Vicinal NMR proton - Proton coupling constants. An NBO analysis |
| Autor: | Esteban, A.L.; Galache, M.P.; Mora, F.; Díez, E.; Casanueva, J.; San Fabián, J.; Barone, V.; Peralta, J.E.; Contreras, R.H. |
| Filiación: | Departamento de Química Física, Facultad de Ciencias, Universidad de Alicante, E03080 Alicante, Spain Departamento de Química Física Aplicada, Facultad de Ciencias C-2, Universidad Autónoma de Madrid, E28049 Madrid, Spain Departamento de Física, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires 1428, Argentina CONICET, Argentina |
| Palabras clave: | Proton-proton coupling constants; Chemical bonds; Fluorine; Hydrogen; Nuclear magnetic resonance; Paraffins; Protons; Molecular dynamics |
| Año: | 2001 |
| Volumen: | 105 |
| Número: | 21 |
| Página de inicio: | 5298 |
| Página de fin: | 5303 |
| DOI: | http://dx.doi.org/10.1021/jp0100811 |
| Título revista: | Journal of Physical Chemistry A |
| Título revista abreviado: | J Phys Chem A |
| ISSN: | 10895639 |
| CODEN: | JPCAF |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v105_n21_p5298_Esteban |
Referencias:
- Thomas, W.A., (1997) Prog. NMR Spectrosc., 30, p. 183
- Karplus, M., (1959) J. Chem. Phys., 30, p. 11
- Contreras, R.H., Peralta, J.E., Prog. NMR Spectrosc., , in press
- Guilleme, J., San Fabian, J., Casanueva, J., Díez, E., (1999) Chem. Phys. Lett., 314, p. 168
- Pecul, M., Jaszufiski, M., Sadlej, J., (1999) Chem. Phys. Lett., 305, p. 139
- Grayson, M., Sauer, S.P.A., (2000) Mol. Phys., 98, p. 1981
- Sekino, M., Bartlett, R.J., (1994) Chem. Phys. Lett., 225, p. 486
- Guilleme, J., San Fabián, J., (1998) J. Chem. Phys., 109, p. 8168
- Provasi, P.F., Aucar, G.A., Sauer, S.P.A., (2000) J. Chem. Phys., 112, p. 6201
- San Fabián, J., Guilleme, J., Díez, E., Lazzeretti, P., Malagoli, M., Zanasi, R., (1993) Chem. Phys. Lett., 206, p. 253
- San Fabián, J., Guilleme, J., Díez, E., Lazzeretti, P., Malagoli, M., Zanasi, R., Esteban, A.L., Mora, F., (1994) Mol. Phys., 82, p. 913
- San Fabián, J., Guilleme, J., Díez, E., (1997) Mol. Phys., 91, p. 343
- Edison, A.S., Markley, J.L., Weinhold, F., (1993) J. Phys. Chem., 97, p. 11657
- Edison, A.S., Markley, J.L., Weinhold, F., (1994) J. Biomol. NMR, 4, p. 519
- 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., Peralta, J.A., Giribet, C.G., Ruiz De Azúa, M.C., Facelli, J.C., (2000) Annu. Rep. NMR Spectrosc., 41, p. 55
- Ramsey, N.F., (1953) Phys. Rev., 91, p. 303
- Pople, J.A., Santry, D.P., (1964) Mol. Phys., 8, p. 1
- Glendenig, E.D., Reed, A.E., Carpenter, J.E., Weinhold, F., (1990) QCPE Bull., 10, p. 58
- Reed, A.E., Curtiss, L.A., Weinhold, F., (1988) Chem. Rev., 88, p. 899
- Foster, J.P., Weinhold, F., (1980) J. Am. Chem. Soc., 102, p. 7211
- Reed, A.E., Weinstock, R.B., Weinhold, F., (1985) J. Chem. Phys., 83, p. 735
- Pople, J.A., Gordon, M.J., (1967) J. Am. Chem. Soc., 89, p. 4253
- Frisch, M.J., Trucks, G.W., Schlegel, H.B., Gill, P.M.W., Johnson, B.G., Robb, M.A., Cheeseman, J.R., Pople, J.A., (1995) Gaussian 94, Revision D.4, , Gaussian, Inc.: Pittsburgh, PA
- Glendening, E.D., Reed, A.E., Carpenter, J.E., Weinhold, F., NBO Version 3.1
- Becskey, G.B., (1995) Chem. Phys. Lett., 242, p. 507
- Diez, E., San Fabian, J., Guilleme, J., Altona, C., Donders, L.A., (1989) Mol. Phys., 68, p. 49
- Cavasotto, C.N., Giribet, C.G., Ruiz De Azúa, M.C., Contreras, R.H., (1991) J. Comput. Chem., 12, p. 141
- Barfield, M., (1980) J. Am. Chem. Soc., 102, p. 1
- Carpenter, J.E., Weinhold, F., (1988) J. Am. Chem. Soc., 110, p. 368
Citas:
---------- APA ----------
Esteban, A.L., Galache, M.P., Mora, F., Díez, E., Casanueva, J., San Fabián, J., Barone, V.,..., Contreras, R.H. (2001) . Vicinal NMR proton - Proton coupling constants. An NBO analysis. Journal of Physical Chemistry A, 105(21), 5298-5303.http://dx.doi.org/10.1021/jp0100811
---------- CHICAGO ----------
Esteban, A.L., Galache, M.P., Mora, F., Díez, E., Casanueva, J., San Fabián, J., et al. "Vicinal NMR proton - Proton coupling constants. An NBO analysis" . Journal of Physical Chemistry A 105, no. 21 (2001) : 5298-5303.http://dx.doi.org/10.1021/jp0100811
---------- MLA ----------
Esteban, A.L., Galache, M.P., Mora, F., Díez, E., Casanueva, J., San Fabián, J., et al. "Vicinal NMR proton - Proton coupling constants. An NBO analysis" . Journal of Physical Chemistry A, vol. 105, no. 21, 2001, pp. 5298-5303.http://dx.doi.org/10.1021/jp0100811
---------- VANCOUVER ----------
Esteban, A.L., Galache, M.P., Mora, F., Díez, E., Casanueva, J., San Fabián, J., et al. Vicinal NMR proton - Proton coupling constants. An NBO analysis. J Phys Chem A. 2001;105(21):5298-5303.http://dx.doi.org/10.1021/jp0100811
