Navegar

Colección

Datos Estadísticas

Artículo

El editor solo permite decargar el artículo en su versión post-print desde el repositorio. Por favor, si usted posee dicha versión, enviela a
Consulte el artículo en la página del editor
Consulte la política de Acceso Abierto del editor

Abstract:

Calculations of the Fermi contact term of NMR couplings, JFC(MN), using a single FC perturbation within the Finite Perturbation Theory-DFT frameworks are only reliable if they do not depend either on a) the size of the perturbation, and b) whether the perturbation is placed at the site of the M or N nucleus. In this short communication these two points are addressed by studying the 1JFC(MN) and 2JFC(MN) linear response behavior in a set of small molecules. It is shown how such a linearity depends on the size of the finite perturbation, the basis set employed, and the chosen nucleus site. The dependence of SCF convergence requirements on the size of the perturbation is also discussed. Calculations are carried out employing the B3LYP and B3PW91 hybrid functionals and results are compared with both state-of-the-art calculations and experimental values.

Registro:

Documento: Artículo
Título:On the convergence of FPT-DFT calculations of the Fermi contact contribution to NMR coupling constants
Autor:Peralta, J.E.; Ruiz De Azúa, M.C.; Contreras, R.H.
Filiación:Departamento de Física, Fac. de Cie. Exactas y Naturales, Universidad de Buenos Aires, Pab. 1, (1428) Buenos Aires, Argentina
Palabras clave:Ab initio; DFT; Fermi contact; FPT; NMR couplings
Año:2000
Volumen:105
Número:2
Página de inicio:165
Página de fin:168
DOI: http://dx.doi.org/10.1007/s002140000198
Título revista:Theoretical Chemistry Accounts
Título revista abreviado:Theor. Chem. Acc.
ISSN:1432881X
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v105_n2_p165_Peralta

Referencias:

  • Contreras, R.H., Peralta, J.E., Giribet, C.G., Ruiz De Azúa, M.C., Facelli, J.C., (2000) Ann Reps NMR Spectrosc, 41, p. 55
  • Meissner, A., Schulte-Herbrüggen, T., Sørensen, O.W., (1998) J Am Chem Soc, 120, p. 7989
  • Wang, A.C., Bax, A., (1995) J Am Chem Soc, 117, p. 1810
  • Wang, A.C., Bax, A., (1996) J Am Chem Soc, 118, p. 2483
  • Carmichael, I., (1993) J Phys Chem, 97, p. 1789
  • Carmichael, I., Chipman, D.M., Podlasek, C.A., Serianni, A.S., (1993) J Am Chem Soc, 115, p. 10863
  • Edison, A.S., Markley, J.L., Weinhold, F., (1993) J Phys Chem, 97, p. 11657
  • Helgaker, T., Jaszunski, M., Ruud, K., (1999) Chem Rev, 99, p. 293
  • Fukui, H., (1999) Prog NMR Spectrosc, 35, p. 267
  • Pople, J.A., McIver, J.W., Ostlund, N.S., (1968) J Chem Phys, 49, p. 2960
  • Cuevas, G., Juaristi, E., Vela, A., (1999) J Phys Chem, A103, p. 932
  • Onak, T., Jaballas, J., Barfield, M., (1999) J Am Chem Soc, 121, p. 2850
  • Seminario, J.M., Politzer, P., (1995) Modern Density Functional Theory: A Tool for Chemistry, Theoretical and Computational Chemistry, 2. , Elsevier Science, Amsterdam
  • St-Amant, A., (1996) Reviews in Computational Chemistry, 7. , Lipkowitz KB, Boyd DB (eds), ch 5. VCH, New York
  • Malkina, O.L., Salahub, D.R., Malkin, V.G., (1996) J Chem Phys, 105, p. 8793
  • Malkin, V.G., Malkina, O.L., Casida, M.E., Salahub, D.R., (1994) J Am Chem Soc, 116, p. 5898
  • Bour̃, P., Budìšínský, M., (1999) J Chem Phys, 110, p. 2836
  • Schreckenbach, G., Dickson, R.M., Morales, Y.R., Ziegler, T., (1996) Chemical Applications of Density-Functional Theory, , Laird BB, Ross RB, Ziegler T (eds), ch 23, American Chemical Society, Washington DC
  • Cheeseman, J.R., Trucks, G.W., Keith, T.A., Frisch, M.J., (1996) J Chem Phys, 104, p. 5497
  • Malkin, G., Malkina, O.L., Eriksson, L.A., Salahub, D.R., (1995) Modern Density Functional Theory: A Tool for Chemistry, Theoretical and Computational Chemistry, 2. , Seminario JM, Politzer P (eds), ch 9, Elsevier Science, Amsterdam
  • Pople, J.A., Beveridge, D.L., (1970) Approximate Molecular Orbital Theory, , McGraw-Hill, New York
  • Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Pople, J.A., (1998) Gaussian 98, Revision A.7, , Gaussian, Inc., Pittsburgh PA
  • Becke, A.D., (1993) J Chem Phys, 98, p. 5648
  • Lee, C., Yang, W., Parr, R.G., (1988) Phys Rev, B37, p. 785
  • Perdew, J.P., Wang, Y., (1992) Phys Rev, B45, p. 13244
  • note; Almlof, J., Taylor, P.R., (1987) J Chem Phys, 86, p. 4070
  • Sutton, L.E., (1965) Tables of Interatomic Distances and Configuration in Molecules and Ions, (SUPPL.). , The Chemical Society, London
  • Guilleme, J., San Fabián, J., (1998) J Chem Phys, 109, p. 8168
  • Perera, S.A., Nooijen, M., Bartlett, R.J., (1996) J Chem Phys, 104, p. 3290
  • Perera, S.A., Sekino, H., Bartlett, R.J., (1994) J Chem Phys, 101, p. 2186
  • Frankiss, S.G., (1963) J Phys Chem, 10, p. 752
  • Holmes, J.R., Kivelson, D., Drinkard, W.C., (1962) J Chem Phys, 37, p. 150
  • Florin, A.E., Alei M., Jr., (1967) J Chem Phys, 47, p. 4268
  • Bernheim, R.A., Batiz-Hernandez, H., (1964) J Chem Phys, 40, p. 3446
  • Wasylishen, R.E., Friedrich, J.O., Mooibroek, S., Macdonald, J.B., (1985) J Chem Phys, 83, p. 548
  • Raynes, W.T., Geertsen, J., Odershede, J., (1992) Chem Phys Lett, 197, p. 516
  • Watchers, A.J.H., (1970) J Chem Phys, 52, p. 1033
  • Dunning T.H., Jr., (1971) J Chem Phys, 55, p. 716
  • McClean, A.D., Chandler, G.S., (1980) J Chem Phys, 72, p. 5639

Citas:

---------- APA ----------
Peralta, J.E., Ruiz De Azúa, M.C. & Contreras, R.H. (2000) . On the convergence of FPT-DFT calculations of the Fermi contact contribution to NMR coupling constants. Theoretical Chemistry Accounts, 105(2), 165-168.
http://dx.doi.org/10.1007/s002140000198
---------- CHICAGO ----------
Peralta, J.E., Ruiz De Azúa, M.C., Contreras, R.H. "On the convergence of FPT-DFT calculations of the Fermi contact contribution to NMR coupling constants" . Theoretical Chemistry Accounts 105, no. 2 (2000) : 165-168.
http://dx.doi.org/10.1007/s002140000198
---------- MLA ----------
Peralta, J.E., Ruiz De Azúa, M.C., Contreras, R.H. "On the convergence of FPT-DFT calculations of the Fermi contact contribution to NMR coupling constants" . Theoretical Chemistry Accounts, vol. 105, no. 2, 2000, pp. 165-168.
http://dx.doi.org/10.1007/s002140000198
---------- VANCOUVER ----------
Peralta, J.E., Ruiz De Azúa, M.C., Contreras, R.H. On the convergence of FPT-DFT calculations of the Fermi contact contribution to NMR coupling constants. Theor. Chem. Acc. 2000;105(2):165-168.
http://dx.doi.org/10.1007/s002140000198