Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding

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This article provides a detailed study of the structure and bonding in closo-borane cluster compounds X 2 B 3 H 3 (X = BH - , P, SiH, CH, N), with particular emphasis on the description of the electron distribution using the topology of the quantum many-body effectively unpaired density. The close r...

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Detalles Bibliográficos
Autor principal: Lobayan, R.M
Otros Autores: Bochicchio, Roberto Carlos, Torre, A., Lain, L.
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 2011
Acceso en línea:Registro en Scopus
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100 1 |a Lobayan, R.M. 
245 1 0 |a Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding 
260 |c 2011 
270 1 0 |m Bochicchio, R. C.; Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, 1428, Buenos Aires, Argentina; email: rboc@df.uba.ar 
504 |a Giambiagi, M., Giambiagi, M.S., Grempel, D.R., Heymann, C.D., (1975) J. Chim. Phys., 72, p. 15 
504 |a Mayer, I., (1983) Chem. Phys. Lett., 97, p. 270 
504 |a Mayer, I., (1986) Int. J. Quantum Chem., 29, p. 73 
504 |a Bochicchio, R.C., (1991) THEOCHEM, 228, p. 209. , references therein 
504 |a Bochicchio, R.C., Lain, L., Torre, A., (2003) Chem. Phys. Lett., 374, p. 567. , references therein 
504 |a Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A., (2007) Chem. Phys. Lett., 442, p. 157 
504 |a Bochicchio, R.C., Lain, L., Torre, A., (2003) Chem. Phys. Lett., 375, p. 45 
504 |a Bochicchio, R.C., (1998) THEOCHEM, 429, p. 229 
504 |a Lain, L., Torre, A., Bochicchio, R.C., Ponec, R., (2001) Chem. Phys. Lett., 346, p. 283 
504 |a Takatsuka, K., Fueno, T., Yamaguchi, K., (1978) Theor. Chim. Acta, 48, p. 175 
504 |a Takatsuka, K., Fueno, T., (1978) J. Chem. Phys., 69, p. 661 
504 |a Staroverov, V.N., Davidson, E.R., (2000) Chem. Phys. Lett., 330, p. 161 
504 |a McWeeny, R., (1969) Methods of Molecular Quantum Mechanics, pp. 115-158. , Academic: London,; pp and references therein 
504 |a Davidson, E.R., (1976) Reduced Density Matrices in Quantum Chemistry, pp. 57-96. , Academic: New York,; pp and references therein 
504 |a Bamzai, A.S., Deb, B.M., (1981) Rev. Mod. Phys., 53, p. 95 
504 |a Szabo, A., Ostlund, N.S., (1982) Modern Quantum Chemistry: Introduction to Advanced Electronic Structure, pp. 203-205. , Macmillan: New York,; pp and references therein 
504 |a Bader, R.F.W., (1994) Atoms in Molecules: A Quantum Theory, pp. 13-52. , Clarendon Press: Oxford, U.K.,; pp and references therein 
504 |a Popelier, P.L.A., (1999) Atoms in Molecules: An Introduction, pp. 70-80. , Pearson: London 
504 |a Bader, R.F.W., (2006) Chem.-Eur. J., 12, p. 7769 
504 |a Lobayan, R.M., Bochicchio, R.C., Torre, A., Lain, L., (2009) J. Chem. Theory Comput., 5, p. 2030. , references therein 
504 |a Lobayan, R.M., Bochicchio, R.C., Lain, L., Torre, A., (2005) J. Chem. Phys., 123, p. 144116 
504 |a Lobayan, R.M., Bochicchio, R.C., Lain, L., Torre, A., (2007) J. Phys. Chem. A, 111, p. 3166 
504 |a Fox, M.A., Wade, K., (2003) Pure Appl. Chem., 75, p. 1315. , references therein 
504 |a Von Ragué Schleyer, P., Subramanian, G., Dransfeld, A., (1996) J. Am. Chem. Soc., 118, p. 9988 
504 |a Torre, A., Lain, L., Bochicchio, R., Ponec, R., (1999) J. Comput. Chem., 20, p. 1085 
504 |a Lobayan, R.M., Alcoba, D.R., Bochicchio, R.C., Torre, A., Lain, L., (2010) J. Phys. Chem. A, 114, p. 1200 
504 |a Luzanov, A.V., Prezhdo, O.V., (2007) Mol. Phys., 105, p. 2879 
504 |a Lain, L., Torre, A., Alcoba, D.R., Bochicchio, R.C., (2009) Chem. Phys. Lett., 476, p. 101 
504 |a Torre, A., Lain, L., Bochicchio, R., (2003) J. Phys. Chem. A, 107, p. 127 
504 |a Lain, L., Torre, A., Bochicchio, R., (2004) J. Phys. Chem. A, 108, p. 4132 
504 |a Cioslowski, J., Mixon, S.T., (1991) J. Am. Chem. Soc., 113, p. 4142 
504 |a Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery Jr., J.A., Pople, J.A., (2004) Gaussian 03, , revision C.02; Gaussian, Inc.: Wallingford, CT, USA 
504 |a Biegler-Köning, F.W., Bader, R.F.W., Tang, T.H., (1982) J. Comput. Chem., 3, p. 317 
504 |a Wade, K., (2009) Nat. Chem., 1, p. 92 
504 |a Popelier, P.L.A., (2000) Coord. Chem. Rev., 197, p. 169 
504 |a Bochicchio, R., Ponec, R., Uhlik, P., (1997) Inorg. Chem., 36, p. 5363. , references therein 
506 |2 openaire  |e Política editorial 
520 3 |a This article provides a detailed study of the structure and bonding in closo-borane cluster compounds X 2 B 3 H 3 (X = BH - , P, SiH, CH, N), with particular emphasis on the description of the electron distribution using the topology of the quantum many-body effectively unpaired density. The close relationship observed between the critical points of this quantity and the localization of the electron cloud allows us to characterize the nonclassical bonding patterns of these systems. The obtained results confirm the suitability of the local rule to detect three-center two-electron bonds, which was conjectured in our previous study on boron hydrides. © 2011 American Chemical Society.  |l eng 
593 |a Facultad de Ingeniería, Universidad de la Cuenca Del Plata, Lavalle 50, 3400 Corrientes, Argentina 
593 |a Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, 1428, Buenos Aires, Argentina 
593 |a Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad Del País Vasco, Apartado 644, E-48080 Bilbao, Spain 
700 1 |a Bochicchio, Roberto Carlos 
700 1 |a Torre, A. 
700 1 |a Lain, L. 
773 0 |d 2011  |g v. 7  |h pp. 979-987  |k n. 4  |p J. Chem. Theory Comput.  |x 15499618  |t Journal of Chemical Theory and Computation 
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856 4 0 |u https://doi.org/10.1021/ct100753q  |x doi  |y DOI 
856 4 0 |u https://hdl.handle.net/20.500.12110/paper_15499618_v7_n4_p979_Lobayan  |x handle  |y Handle 
856 4 0 |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v7_n4_p979_Lobayan  |x registro  |y Registro en la Biblioteca Digital 
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