Determination of three-center bond indices from population analyses: A fuzzy atom treatment
This work proposes the use of the treatment referred to as fuzzy atoms to describe three-center bond indices within studies of electron population analysis. A simple manipulation of our algorithms reported previously for describing multicenter bondings enables us to introduce this methodology in our...
| Autor principal: | |
|---|---|
| Otros Autores: | , , |
| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
| Publicado: |
2005
|
| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
| Aporte de: | Registro referencial: Solicitar el recurso aquí |
| Sumario: | This work proposes the use of the treatment referred to as fuzzy atoms to describe three-center bond indices within studies of electron population analysis. A simple manipulation of our algorithms reported previously for describing multicenter bondings enables us to introduce this methodology in our mathematical framework, providing suitable numerical determinations of three-center bond indices, two-center bond ones, and electron atomic populations. The results, obtained in selected systems, are discussed and compared to those arising from other procedures of population analysis. © 2005 American Chemical Society. |
|---|---|
| Bibliografía: | Mulliken, R.S., (1955) J. Chem. Phys., 23, p. 1833 Mulliken, R.S., (1962) J. Chem. Phys., 36, p. 3428 Reed, A.E., Curtiss, L.A., Weinhold, F., (1988) Chem. Rev., 88, p. 899. , and references therein Bader, R.F.W., (1994) Atoms in Molecules. A Quantum Theory, , Clarendon Press: Oxford, U.K.; see also references therein Angyan, J.G., Loos, M., Mayer, I., (1994) J. Phys. Chem., 98, p. 5244 Cioslowski, J., Mixon, S.T., (1991) J. Am. Chem. Soc., 113, p. 4142 Fradera, X., Austen, M.A., Bader, R.F.W., (1999) J. Phys. Chem. A, 103, p. 304 Yamasaki, T., Goddard III, W.A., (1998) J. Phys. Chem. A, 102, p. 2919 Karafiloglou, P., (2001) J. Phys. Chem. A, 105, p. 4524 Glaser, R., Waldron, R.F., Wiberg, K.B., (1990) J. Phys. Chem., 94, p. 7357 Martin, A., Blanco, M.A., Costales, A., Mon, P., Luaña, V., (1999) Phys. Rev. Lett., 83, p. 1930 Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C., (2005) Chem. Phys. Lett., 407, p. 379 Hirshfeld, F.L., (1977) Theor. Chim. Acta, 44, p. 129 Davidson, E.R., Chakravorty, S., (1992) Theor. Chim. Acta, 83, p. 319 Becke, A.D., (1988) J. Chem. Phys., 88, p. 2547 Yang, W., (1991) Phys. Rev. Lett., 66, p. 1438 Salvador, P., Mayer, I., (2004) J. Chem. Phys., 120, p. 5046 Mayer, I., Salvador, P., (2004) Chem. Phys. Lett., 383, p. 368 Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C., (2005) J. Chem. Phys., 122, p. 074102 Lain, L., Torre, A., Bochicchio, R.C.J., (2004) Phys. Chem. A, 108, p. 4132 Takatsuka, K., Fueno, T., Yamaguchi, K., (1978) Theor. Chim. Acta, 48, p. 175 Takatsuka, K., Fueno, T., (1978) J. Chem. Phys., 69, p. 661 Staroverov, V.N., Davidson, E.R., (2000) Chem. Phys. Lett., 330, p. 161 Lain, L., Torre, A., Bochicchio, R.C., Ponec, R., (2001) Chem. Phys. Lett., 346, p. 283 Head-Gordon, M., (2003) Chem. Phys. Lett., 372, p. 508 Torre, A., Lain, L., Bochicchio, R., (2003) J. Phys. Chem. A, 107, p. 127 Bochicchio, R.C., Ponec, R., Lain, L., Torre, A., (1998) J. Phys. Chem. A, 102, p. 7176 Mayer, I., (1986) Int. J. Quantum Chem., 29, p. 73 Kar, T., Sanchez-Marcos, E., (1992) Chem. Phys. Lett., 192, p. 14 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 Mayer, I., Salvador, P., (2003) Program "FUZZY", , http://occam.chemrcs.hu/programs, Girona, Spain Giambiagi, M.S., Giambiagi, M., Fortes, M.S., (1997) J. Mol. Struct.: THEOCHEM, 391, p. 141 Bochicchio, R., Lain, L., Torre, A., (2003) J. Comput. Chem., 24, p. 1902 |
| ISSN: | 10895639 |
| DOI: | 10.1021/jp0520446 |