Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology
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Archivos
Fecha
2015-03
Profesor/a Guía
Facultad/escuela
Idioma
en
Título de la revista
ISSN de la revista
Título del volumen
Editor
Springer Science and Business Media, LLC
Nombre de Curso
Licencia CC
Attribution 4.0 International
Licencia CC
https://creativecommons.org/licenses/by/4.0/legalcode
Resumen
A series of small planar boron clusters has extensively been studied in the past using different theoretical approximations, and their chemical bonding has been rationalized in terms of aromaticity, antiaromaticity and conflicting aromaticity. Here, we study these systems by means of our recently proposed orbital localization procedure based on the partitioning of the space according to the electron localization function (ELF) topology. The results are compared with those obtained from the adaptive natural density partitioning (AdNDP) method, which is a most extensively tested orbital localization procedure. Minor discrepancies have been found, especially in large clusters. In those cases, an alternative set of localized AdNDP orbitals recovered the representation obtained by ELF localization procedure. These results support the need for multicenter bonding incorporation into the localization models for rationalizing chemical bonding in atomic clusters. Additionally, the aromatic character of the clusters, when it is present, is adequately supported by the more classical treatment based on the ELF topological analysis. © 2015, Springer-Verlag Berlin Heidelberg.
Notas
Indexación: Scopus
Palabras clave
Boron clusters, Chemical bonding, Electron localization function, Localized orbitals
Citación
Theoretical Chemistry Accounts Volume 134, Issue 3March 2015 Article number 28
DOI
10.1007/s00214-015-1627-5