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Abstract:

Our previously reported local formalism of the electron density decomposition into effectively paired and unpaired densities is applied to electron deficient molecular systems possessing complex bonding patterns. It is shown that the unpaired density is not only near the nuclear positions, like in classical bonds, but also spills out over the bonding regions, to compensate the electron deficiency. Topological information obtained from the effectively unpaired density, which may not be directly observed from the total density, allows us to establish a procedure to detect complex interactions. This study is complemented with results arising from nonlocal formalism of topological population analyses. The conclusions from both formalisms are in complete agreement and permit to interpret the well-known structural information from Lipscomb styx numbers going beyond it in cases where the electronic description becomes ambiguous, pointing out the subtle information contained in the unpaired density. Numerical results for three-center two-electron bondings in the boranes B 2 H 6 , B 4 H 10 , B 5 H 9 , and B 5 H 11 are reported. © 2009 American Chemical Society.

Registro:

Documento: Artículo
Título:Topology of the effectively paired and unpaired electron densities for complex bonding patterns: The three-center two-electron bonding case
Autor:Lobayan, R.M.; Bochicchio, R.C.; Torre, A.; Lain, L.
Filiación:Facultad de Ingeniería, Universidad de la Cuenca del Plata, Lavalle 50, 3400 Corrientes, Argentina
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Departamento de Química Física, Facultad de Ciencias, Universidad del País Vasco, Apdo, 644 E-48080 Bilbao, Spain
Año:2009
Volumen:5
Número:8
Página de inicio:2030
Página de fin:2043
DOI: http://dx.doi.org/10.1021/ct900281q
Título revista:Journal of Chemical Theory and Computation
Título revista abreviado:J. Chem. Theory Comput.
ISSN:15499618
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v5_n8_p2030_Lobayan

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Citas:

---------- APA ----------
Lobayan, R.M., Bochicchio, R.C., Torre, A. & Lain, L. (2009) . Topology of the effectively paired and unpaired electron densities for complex bonding patterns: The three-center two-electron bonding case. Journal of Chemical Theory and Computation, 5(8), 2030-2043.
http://dx.doi.org/10.1021/ct900281q
---------- CHICAGO ----------
Lobayan, R.M., Bochicchio, R.C., Torre, A., Lain, L. "Topology of the effectively paired and unpaired electron densities for complex bonding patterns: The three-center two-electron bonding case" . Journal of Chemical Theory and Computation 5, no. 8 (2009) : 2030-2043.
http://dx.doi.org/10.1021/ct900281q
---------- MLA ----------
Lobayan, R.M., Bochicchio, R.C., Torre, A., Lain, L. "Topology of the effectively paired and unpaired electron densities for complex bonding patterns: The three-center two-electron bonding case" . Journal of Chemical Theory and Computation, vol. 5, no. 8, 2009, pp. 2030-2043.
http://dx.doi.org/10.1021/ct900281q
---------- VANCOUVER ----------
Lobayan, R.M., Bochicchio, R.C., Torre, A., Lain, L. Topology of the effectively paired and unpaired electron densities for complex bonding patterns: The three-center two-electron bonding case. J. Chem. Theory Comput. 2009;5(8):2030-2043.
http://dx.doi.org/10.1021/ct900281q