Analysis of the electronic delocalization in some isoelectronic analogues of B12doped with beryllium and/or carbon

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dc.contributor.authorIslas, Rafael
dc.contributor.authorInostroza, Diego
dc.contributor.authorArias-Olivares, David
dc.contributor.authorZúñiga-Gutiérrez, Bernardo
dc.contributor.authorPoater, Jordi
dc.date.accessioned2023-11-11T15:01:43Z
dc.date.available2023-11-11T15:01:43Z
dc.date.issued2020-06-07
dc.descriptionIndexación: Scopuses
dc.description.abstractIn the current work, a new family of isoelectronic analogues to B12is reported. The construction of this family was performed through the isoelectronic substitution principle to generate species such as B11C+, B11Be−, B10BeC, B10C22+, B10Be22−B9Be2C−, and B9BeC2+. The search for the global minimum was realized by utilizing genetic algorithms, while the induced magnetic field, electronic localization function, magnetic current densities, and multicenter aromaticity criteria were calculated to understand their electronic delocalization. Our results show that, in general, C atoms avoid hypercoordination, whereas we have found species with Be atoms located in hypercoordinated positions that are relatively stable. Our analysis of aromaticity indicates that B12has double σ and π disk aromaticity. Mono, double or triple substitution of B by C+or Be−reduces somewhat the aromaticity of the clusters, but less in the case of Be−substitution.es
dc.identifier.citationPhysical Chemistry Chemical Physics Volume 22, Issue 21, Pages 12245 - 12259 7 June 2020es
dc.identifier.issn1463-9076
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/53928
dc.language.isoenes
dc.publisherRoyal Society of Chemistryes
dc.subjectBerylliumes
dc.subjectCarbones
dc.subjectGenetic algorithmses
dc.titleAnalysis of the electronic delocalization in some isoelectronic analogues of B12doped with beryllium and/or carbones
dc.typeArtículoes
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