Navegar

Colección

Datos Estadísticas

Artículo

La versión final de este artículo es de uso interno. El editor solo permite incluir en el repositorio el artículo en su versión post-print. Por favor, si usted la posee enviela a
Consulte el artículo en la página del editor
Consulte la política de Acceso Abierto del editor

Abstract:

In this study, the physical meaning and mutual relations of multicenter bond indices arising from various population analysis schemes is analyzed and discussed. The reported relations were numerically tested at ab initio SCF level on a series of molecules involving the representatives of systems with classical two-center two-electron (2c-2e) bonds as well as three-center two-electron (3c-2e) and three-center four-electron (3c-4e) bonds. The results show that the generalized population analyses are very suitable tools for detecting the presence and localization of multicenter bonding in moleclues.

Registro:

Documento: Artículo
Título:On the physical meaning of bond indices from the population analysis of higher order densities
Autor:Bochicchio, R.C.; Ponec, R.; Lain, L.; Torre, A.
Filiación:Departamento de Fisica, Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires, 1428, Buenos Aires, Argentina
Inst. of Chem. Process Fundamentals, Czech Academy of Sciences, Prague 6-Suchdol, Czech Republic
Deparmmento de Quimica Fisica, Facultad de Ciencias, Universidad del Pais Vasco, Apdo.644, Bilbao, Spain
Consejo Nac. de Invest. Cie. y Tec., Argentina
Año:1998
Volumen:102
Número:36
Página de inicio:7176
Página de fin:7180
DOI: http://dx.doi.org/10.1021/jp981816d
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_v102_n36_p7176_Bochicchio

Referencias:

  • Bader, R.F.W., (1991) Chem. Rev., 91, p. 893
  • Julg, A., Julg, P., (1978) Int. J. Quantum Chem., 13, p. 483
  • Wiberg, K.B., (1968) Tetrahedron, 24, p. 1083
  • Trindle, C., (1969) J. Am. Chem. Soc., 91, p. 219
  • Gopinathan, M.S., Jug, K., (1983) Theor. Chim. Acta, 63, p. 497
  • Hiberty, P.C., Leforestier, C., (1978) J. Am. Chem. Soc., 100, p. 2012
  • Hiberty, P.C., Ohanessian, G., (1985) Int. J. Quantum Chem., 27, p. 245
  • Cooper, D.L., Gerratt, J., Raimondi, M., (1987) Adv. Quantum Chem., 27, p. 319
  • Hirao, K., Nakano, H., Nakayama, K., Dupuis, M., (1996) J. Chem. Phys., 105, p. 9227
  • Karafiloglou, P., (1990) Chem. Phys., 140, p. 373
  • Giambiagi, M., De Giambiagi, M.S., Filho, W.B., (1981) Chem. Phys. Lett., 78, p. 541
  • Mayer, I., (1983) Chem. Phys. Lett., 97, p. 270
  • Cioslowski, J., Mixon, S.T., (1991) J. Am. Chem. Soc., 113, p. 4142
  • Mulliken, R.S., (1955) J. Chem. Phys., 23, p. 1833
  • McWeeny, R., (1954) Proc. R. Soc. London, A233, p. 63
  • Roby, K.R., (1974) Mol. Phys., 27, p. 81
  • Ahlrichs, R., Erhardt, C., (1985) Theor. Chim. Acta, 68, p. 231
  • Bochicchio, R., (1991) J. Mol. Struct. (THEOCHEM), 228, p. 209
  • Ruedenberg, K., (1962) Rev. Mod. Phys., 34, p. 326
  • Parrondo, R., Karafiloglou, P., Sanchez-Marcos, E., (1994) Int. J. Quantum Chem., 52, p. 1127
  • Ponec, R., Bochicchio, R., (1995) Int. J. Quantum Chem., 54, p. 99
  • Ponec, R., Mayer, I., (1997) J. Phys. Chem., 101, p. 1738
  • Ponec, R., Croat, U.F., (1996) Chem. Acta, 69, p. 941
  • Mundim, K.C., Giambiagi, M., Gianbiagi, M.S., (1994) J. Phys. Chem., 98, p. 6118
  • Giambiagi, M., Giambiagi, M.S., Mundim, K.C., (1990) Struct. Chem., 1, p. 123
  • Giambiagi, M.S., Giambiagi, M., Fortes, M.S., (1997) J. Mol. Struct. (THEOCHEM), 391, p. 141
  • Sannigrahi, A.B., Kar, T., (1990) Chem. Phys. Lett., 173, p. 569
  • Kar, T., Sanchez-Marcos, E., (1992) Chem. Phys. Lett., 192, p. 14
  • Ponec, R., Jug, K., (1996) Int. J. Quantum Chem., 60, p. 75
  • Bochicchio, R., Ponec, R., Uhlik, F., (1997) Inorg. Chem., 36, p. 5363
  • Kar, T., Jug, K., (1993) J. Mol. Struct. (THEOCHEM), 283, p. 177
  • Kar, T., Scheiner, S., (1996) J. Mol. Struct. (THEOCHEM), 370, p. 45
  • Ponec, R., Strnad, M., (1994) Int. J. Quantum Chem., 50, p. 43
  • Ponec, R., (1994) Collect. Czech. Chem. Commun., 59, p. 505
  • Schmidt, M.W., Boatz, J.A., Baldridge, K.K., Koseki, S., Elbert, M.S., Lam, B., (1997) QCPE Bull., 7, p. 115

Citas:

---------- APA ----------
Bochicchio, R.C., Ponec, R., Lain, L. & Torre, A. (1998) . On the physical meaning of bond indices from the population analysis of higher order densities. Journal of Physical Chemistry A, 102(36), 7176-7180.
http://dx.doi.org/10.1021/jp981816d
---------- CHICAGO ----------
Bochicchio, R.C., Ponec, R., Lain, L., Torre, A. "On the physical meaning of bond indices from the population analysis of higher order densities" . Journal of Physical Chemistry A 102, no. 36 (1998) : 7176-7180.
http://dx.doi.org/10.1021/jp981816d
---------- MLA ----------
Bochicchio, R.C., Ponec, R., Lain, L., Torre, A. "On the physical meaning of bond indices from the population analysis of higher order densities" . Journal of Physical Chemistry A, vol. 102, no. 36, 1998, pp. 7176-7180.
http://dx.doi.org/10.1021/jp981816d
---------- VANCOUVER ----------
Bochicchio, R.C., Ponec, R., Lain, L., Torre, A. On the physical meaning of bond indices from the population analysis of higher order densities. J Phys Chem A. 1998;102(36):7176-7180.
http://dx.doi.org/10.1021/jp981816d