Abstract:
In this report we provide a theoretical support for the existence of nonclassical 3-center bonding recently invoked to explain the structure of protonated phosphorus and arsenic X 4 H + clusters.For this purpose the electron structure of these clusters was analysed using the formalism of the generalized population analysis, in terms of which the eventual presence of multicenter bonds in a molecule can be directly detected and localized. Our results confirm the presence of 3-center bonding involving X-H-X fragments in these clusters.
Registro:
Documento: |
Artículo
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Título: | Picture of Bonding in Protonated Phosphorus and Arsenic Clusters. Detection of 3-Center Bonds from the Generalized Population Analysis |
Autor: | Bochicchio, R.; Lain, L.; Torre, A.; Ponec, R. |
Filiación: | Departamento de Fisica, Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, Argentina Departamento de Quimica Fisica, Facultad de Ciencias, Universidad del Pais Vasco, Apdo. 644, E-48080, Bilbao, Spain Inst. of Chem. Process Fundamentals, Czech Academy of Sciences, Prague 6- Suchdol, Czech Republic
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Palabras clave: | 3-center bonding; Arsenic clusters; Phosphorus clusters |
Año: | 2000
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Volumen: | 73
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Número: | 4
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Página de inicio: | 1039
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Página de fin: | 1046
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Título revista: | Croatica Chemica Acta
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Título revista abreviado: | Croat. Chem. Acta
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ISSN: | 00111643
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Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00111643_v73_n4_p1039_Bochicchio |
Referencias:
- Lewis, G.N., (1916) J. Am. Chem. Soc., 33, p. 762
- Coulson, C.A., (1942) Trans. Faraday Soc., 38, p. 433
- Foster, J.M., Boys, S.F., (1960) Rev. Mod. Phys., 32, p. 300
- Edmiston, C., Ruedenberg, K., (1965) J. Chem. Phys., 43, pp. S97-S115
- Lennard-Jones, J.E., (1952) J. Chem. Phys., 20, pp. 1024-1029
- Ruedenberg, K., (1962) Rev. Mod. Phys., 14, pp. 326-376
- Leroy, G., Peters, D., Tihange, H., (1985) Theochem, 123, pp. 243-258
- Bader, R.F.W., Stephens, M.E., (1975) J. Am. Chem. Soc., 97, pp. 7391-7399
- Julg, A., Julg, P., (1978) Int. J. Quant. Chem., 13, pp. 483-497
- Levy, M., (1976) J. Am. Chem. Soc., 98, pp. 6849-6851
- Sevin, A., Becke, A.D., Flad, J., Nesper, H., Preuss, H., Von Schnering, H.G., (1991) Angew. Chem., Int. Ed. Engl., 30, pp. 409-412
- Ponec, R., (1998) Int. J. Quant. Chem., 69, pp. 193-200
- Bader, R.F.W., Johnson, S., Tang, T.H., Popelier, P.L.A., (1996) J. Chem. Phys., 100, pp. 15398-15415
- Ponec, R., Strnad, M., (1994) Int. J. Quant. Chem., 50, pp. 43-53
- Ponec, R., (1994) Coll. Czech. Chem. Commun., 59, pp. 505-515
- Ponec, R., Bochicchio, R., (1995) Int. J. Quant. Chem., 54, pp. 99-105
- Ponec, R., Uhlik, F., (1996) Croat. Chem. Acta, 69, pp. 941-954
- Ponec, R., Uhlik, F., (1997) Theochem, 391, pp. 159-168
- Longuet-Higgins, H.C., (1949) J. Chim. Phys., 46, p. 275
- Coulson, C.A., (1961) Valence, 2 nd Ed., , Oxford University Press, London
- Ponec, R., Mayer, I., (1997) J. Phys. Chem., A101, pp. 1738-1741
- Bochicchio, R., Ponec, R., Lain, L., Torre, A., (1998) J. Phys. Chem., A102, pp. 7176-7180
- Bochicchio, R., Ponec, R., Uhlik, F., (1997) Inorg. Chem., 36, pp. 5363-5368
- Ponec, R., Jug, K., (1996) Int. J. Quant. Chem., 60, pp. 75-82
- Marcos, E.S., Karafiloglou, P., Sanz, J.F., (1990) J. Phys. Chem., 94, pp. 2763-2767
- Karafiloglou, P., (1990) Chem. Phys., 140, pp. 373-383
- Giambiagi, M.S., Giambiagi, M., Herrera, J., (1994) Z. Naturforsch., 49 A, pp. 754-758
- Mundim, K.C., Giambiagi, M., Giambiagi, M.S., (1994) J. Phys. Chem., 98, pp. 6118-6819
- Kar, T., Sannigrahi, A.B., (1990) Chem. Phys. Lett., 173, pp. 569-572
- Sannigrahi, A.B., Nandi, P.K., Behera, L., Kar, T., (1992) Theochem, 276, pp. 259-278
- Ahlrichs, R., Erhardt, C., (1985) Theor. Chim. Acta, 68, pp. 231-245
- Abboud, J.L.M., Herreros, M., Notario, R., Esseffar, M., Mo, O., Yanez, M., (1996) J. Am. Chem. Soc., 118, pp. 1126-1130
- Alcami, M., Mo, O., Yanez, M., (1998) J. Chem. Phys., 108, pp. 8957-8960
- Mulliken, R.S., (1955) J. Chem. Phys., 23, pp. 1833-1846
- Wiberg, K.B., (1968) Tetrahedron, 24, pp. 1083-1090
- Mayer, I., (1986) Int. J. Quant. Chem., 29, pp. 477-483
- Schmidt, M.W., Boatz, J.A., Baldridge, K.K., Koseki, S., Elbert, M.S., Lam, B., (1997) QCPE Bull., 7, p. 115
- Mayer, I., (1989) Theochem, 186, pp. 43-52
- Ponec, R., Uhlik, F., Cooper, D.L., (1995) Croat. Chem. Acta, 68, pp. 149-155
- Ponec, R., Bochichio, R.C., (1999) Int. J. Quant. Chem., 72, pp. 127-137
Citas:
---------- APA ----------
Bochicchio, R., Lain, L., Torre, A. & Ponec, R.
(2000)
. Picture of Bonding in Protonated Phosphorus and Arsenic Clusters. Detection of 3-Center Bonds from the Generalized Population Analysis. Croatica Chemica Acta, 73(4), 1039-1046.
Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00111643_v73_n4_p1039_Bochicchio [ ]
---------- CHICAGO ----------
Bochicchio, R., Lain, L., Torre, A., Ponec, R.
"Picture of Bonding in Protonated Phosphorus and Arsenic Clusters. Detection of 3-Center Bonds from the Generalized Population Analysis"
. Croatica Chemica Acta 73, no. 4
(2000) : 1039-1046.
Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00111643_v73_n4_p1039_Bochicchio [ ]
---------- MLA ----------
Bochicchio, R., Lain, L., Torre, A., Ponec, R.
"Picture of Bonding in Protonated Phosphorus and Arsenic Clusters. Detection of 3-Center Bonds from the Generalized Population Analysis"
. Croatica Chemica Acta, vol. 73, no. 4, 2000, pp. 1039-1046.
Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00111643_v73_n4_p1039_Bochicchio [ ]
---------- VANCOUVER ----------
Bochicchio, R., Lain, L., Torre, A., Ponec, R. Picture of Bonding in Protonated Phosphorus and Arsenic Clusters. Detection of 3-Center Bonds from the Generalized Population Analysis. Croat. Chem. Acta. 2000;73(4):1039-1046.
Available from: https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00111643_v73_n4_p1039_Bochicchio [ ]