Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology

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 pr...

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Detalles Bibliográficos
Publicado: 2015
Materias:
Boron clusters
Chemical bonding
Electron localization function
Localized orbitals
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v134_n3_p_Ona
http://hdl.handle.net/20.500.12110/paper_1432881X_v134_n3_p_Ona
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_1432881X_v134_n3_p_Ona
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spelling paper:paper_1432881X_v134_n3_p_Ona2023-06-08T16:14:16Z Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology Boron clusters Chemical bonding Electron localization function Localized orbitals 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. 2015 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v134_n3_p_Ona http://hdl.handle.net/20.500.12110/paper_1432881X_v134_n3_p_Ona
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Boron clusters
Chemical bonding
Electron localization function
Localized orbitals
spellingShingle Boron clusters
Chemical bonding
Electron localization function
Localized orbitals
Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology
topic_facet Boron clusters
Chemical bonding
Electron localization function
Localized orbitals
description 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.
title Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology
title_short Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology
title_full Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology
title_fullStr Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology
title_full_unstemmed Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology
title_sort chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology
publishDate 2015
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v134_n3_p_Ona
http://hdl.handle.net/20.500.12110/paper_1432881X_v134_n3_p_Ona
_version_ 1768544099014541312

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