Abstract:
The population analysis of higher order densities previously described by us and other investigators, has been applied to the description of 1,5-X2B3H3(X = N, CH, P, SiH, BH-) members of the closo-borane family. The calculated results, obtained at the SCF level, suggest the presence of three-center nonclassical bonds in the majority of systems studied. The good agreement between our results and those obtained from more sophisticated methods make this procedure a suitable and simple tool for detecting and localizing three-center bonds. © 1999 John Wiley & Sons, Inc.
Registro:
Documento: |
Artículo
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Título: | Nature of nonclassical bonds in closo-boranes: Nonlinear population analysis approach |
Autor: | Torre, A.; Lain, L.; Bochicchio, R.; Ponec, R. |
Filiación: | Departamento de Quimica Fisica, Facultad de Ciencias, Universidad del Pais Vasco, Bilbao, Spain Departamento de Fisica, Fac. de Ciencias Exactas y Natuales, Ciudad Universitaria, Buenos Aires, Argentina Inst. of Chem. Process Fundamentals, Czech Academy of Sciences, Prague 6-Suchdol, Czech Republic
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Palabras clave: | Density matrices; Multicenter bonds; Population analysis |
Año: | 1999
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Volumen: | 20
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Número: | 10
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Página de inicio: | 1085
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Página de fin: | 1090
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DOI: |
http://dx.doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1085::AID-JCC10>3.0.CO;2-X |
Título revista: | Journal of Computational Chemistry
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Título revista abreviado: | J. Comput. Chem.
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ISSN: | 01928651
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CODEN: | JCCHD
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Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01928651_v20_n10_p1085_Torre |
Referencias:
- Dixon, D.A., Klier, D.A., Halgreen, T.A., Hall, J.H., Lipscomb, W.N., (1977) J Am Chem Soc, 99, p. 6226
- Aihara, J., (1978) J Am Chem Soc, 100, p. 3339
- Graham, G.D., Marinick, D.S., Lipscomb, W.N., (1980) J Am Chem Soc, 102, p. 2939
- Jug, K., (1988) Molecules in Physics, Chemistry and Biology, 3, p. 149. , Maruani, J., ed. Kluwer: Dordrecht
- Bader, R.F.W., Legare, D.A., (1992) Can J Chem, 70, p. 657
- Tanako, K., Izuho, M., Hosoya, H., (1992) J Phys Chem, 96, p. 6962
- Jemmis, E.D., Subramarian, G., Srivastava, I.H., Gadre, S.R., (1994) J Phys Chem, 88, p. 6445
- Jemmis, E.D., Subramarian, G., (1994) J Phys Chem, 98, p. 9222
- Burdett, J.K., Eisenstein, O., (1995) J Am Chem Soc, 117, p. 11939
- Schleyer, P.R., Subramarian, G., Dransfeld, A., (1996) J Am Chem Soc, 118, p. 9988
- Ponec, R., Strnad, M., (1994) Int J Quantum Chem, 50, p. 43
- Ponec, R., Bochicchio, R.C., (1995) Int J Quantum Chem, 54, p. 99
- Ponec, R., Mayer, I., (1997) J Phys Chem A, 101, p. 1738
- Ponec, R., Uhlík, F., (1996) Croat Chem Acta, 69, p. 941
- Bochicchio, R.C., Ponec, R., Lain, L., Torre, A., (1998) J Phys Chem A, 102, p. 7176
- Ponec, R., Jug, K., (1996) Int J Quantum Chem, 60, p. 75
- Bochicchio, R.C., Ponec, R., Uhlík, F., (1997) Inorg Chem, 36, p. 5363
- Szabo, A., Ostlund, N.S., (1989) Modern Quantum Chemistry, , McGraw-Hill: New York
- Mulliken, R.S., (1955) J Chem Phys, 23, p. 1833
- Wiberg, K.B., (1968) Tetrahedron, 24, p. 1083
- 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
- Bochicchio, R.C., (1991) J Mol Struct (Theochem), 228, p. 209
- Sannigrahi, A.B., Kar, T., (1990) Chem Phys Lett, 173, p. 569
- Kar, T., Sanchez-Marcos, E., (1992) Chem Phys Lett, 192, p. 14
- Mundim, K.C., Giambiagi, M., De Giambiagi, M.S., (1994) J Phys Chem, 98, p. 6118
- De Giambiagi, M.S., Giambiagi, M., Fortes, M., (1997) J Mol Struct (Theochem), 391, p. 141
- Ponec, R., Torre, A., Lain, L., Bochicchio, R.C., Manuscript in preparation; Schmidt, N.W., Boatz, J.A., Baldridge, K.K., Koseki, S., Elbert, M.S., Lam, B., (1997) QCPE Bull, 7, p. 115
Citas:
---------- APA ----------
Torre, A., Lain, L., Bochicchio, R. & Ponec, R.
(1999)
. Nature of nonclassical bonds in closo-boranes: Nonlinear population analysis approach. Journal of Computational Chemistry, 20(10), 1085-1090.
http://dx.doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1085::AID-JCC10>3.0.CO;2-X---------- CHICAGO ----------
Torre, A., Lain, L., Bochicchio, R., Ponec, R.
"Nature of nonclassical bonds in closo-boranes: Nonlinear population analysis approach"
. Journal of Computational Chemistry 20, no. 10
(1999) : 1085-1090.
http://dx.doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1085::AID-JCC10>3.0.CO;2-X---------- MLA ----------
Torre, A., Lain, L., Bochicchio, R., Ponec, R.
"Nature of nonclassical bonds in closo-boranes: Nonlinear population analysis approach"
. Journal of Computational Chemistry, vol. 20, no. 10, 1999, pp. 1085-1090.
http://dx.doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1085::AID-JCC10>3.0.CO;2-X---------- VANCOUVER ----------
Torre, A., Lain, L., Bochicchio, R., Ponec, R. Nature of nonclassical bonds in closo-boranes: Nonlinear population analysis approach. J. Comput. Chem. 1999;20(10):1085-1090.
http://dx.doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1085::AID-JCC10>3.0.CO;2-X