title: Electronic Structure and Effectively Unpaired Electron Density Topology in closo-Boranes: Nonclassical Three-Center Two-Electron Bonding.
abstract: This article provides a detailed study of the structure and bonding in closo-borane cluster compounds X2B3H3 (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.
authors.affiliation: Facultad de Ingeniería, Universidad de la Cuenca del Plata , Lavalle 50, 3400, Corrientes, Argentina.
authors.forename: Rosana M
authors.initials: RM
authors.lastname: Lobayan
authors.affiliation: Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires , and Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas , Ciudad Universitaria, 1428, Buenos Aires, Argentina.
authors.forename: Roberto C
authors.initials: RC
authors.lastname: Bochicchio
authors.affiliation: Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco , Apartado 644, E-48080 Bilbao, Spain.
authors.forename: Alicia
authors.initials: A
authors.lastname: Torre
authors.affiliation: Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco , Apartado 644, E-48080 Bilbao, Spain.
authors.forename: Luis
authors.initials: L
authors.lastname: Lain