Title
Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology
Date Issued
01 March 2015
Access level
open access
Resource Type
journal article
Author(s)
Oña O.B.
Torre A.
Lain L.
Alcoba D.R.
Vásquez-Espinal A.
Tiznado W.
Universidad Andres Bello
Publisher(s)
Springer Science and Business Media, LLC
Abstract
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.
Volume
134
Issue
3
Language
English
OCDE Knowledge area
Electroquímica Química inorgánica, Química nuclear
Scopus EID
2-s2.0-84923100305
Source
Theoretical Chemistry Accounts
ISSN of the container
1432881X
DOI of the container
10.1007/s00214-015-1627-5
Source funding
Consejo Nacional de Investigaciones Científicas y Técnicas
Sponsor(s)
This work has been financially supported by the Projects PIP 11220090100061 and 11220090100369 (Consejo Nacional de Investigaciones Científicas y Técnicas, Argentina); UBACYT 20020100100197 (Universidad de Buenos Aires, Argentina); GIU12/09 and UFI11/07 (Universidad del Pais Vasco, Spain). FONDECYT (Grant 1140358), Universidad Andres Bello (Grants DI-01-12/Eq, DI-368-13/R, DI-407-13/I, and DI-619-14/I) CONICYT, PCHA/Doctorado Nacional (Grant 2013-63130043). We thank the Universidad del Pais Vasco for allocation of computational resources.
Sources of information: Directorio de Producción Científica Scopus