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Abstract:

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.

Registro:

Documento: Artículo
Título:Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding
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, Ciudad Universitaria, 1428, Buenos Aires, Argentina
Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad Del País Vasco, Apartado 644, E-48080 Bilbao, Spain
Año:2011
Volumen:7
Número:4
Página de inicio:979
Página de fin:987
DOI: http://dx.doi.org/10.1021/ct100753q
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_v7_n4_p979_Lobayan

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Citas:

---------- APA ----------
Lobayan, R.M., Bochicchio, R.C., Torre, A. & Lain, L. (2011) . Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding. Journal of Chemical Theory and Computation, 7(4), 979-987.
http://dx.doi.org/10.1021/ct100753q
---------- CHICAGO ----------
Lobayan, R.M., Bochicchio, R.C., Torre, A., Lain, L. "Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding" . Journal of Chemical Theory and Computation 7, no. 4 (2011) : 979-987.
http://dx.doi.org/10.1021/ct100753q
---------- MLA ----------
Lobayan, R.M., Bochicchio, R.C., Torre, A., Lain, L. "Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding" . Journal of Chemical Theory and Computation, vol. 7, no. 4, 2011, pp. 979-987.
http://dx.doi.org/10.1021/ct100753q
---------- VANCOUVER ----------
Lobayan, R.M., Bochicchio, R.C., Torre, A., Lain, L. Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding. J. Chem. Theory Comput. 2011;7(4):979-987.
http://dx.doi.org/10.1021/ct100753q