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

Rafael Islas, Diego Inostroza, David Arias-Olivares, Bernardo Zúñiga-Gutiérrez, Jordi Poater, Miquel Solà

Resultado de la investigación: Contribución a una revistaArtículo

1 Cita (Scopus)

Resumen

In 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 Bereduces somewhat the aromaticity of the clusters, but less in the case of Besubstitution.

Idioma originalInglés
Páginas (desde-hasta)12245-12259
Número de páginas15
PublicaciónPhysical Chemistry Chemical Physics
Volumen22
N.º21
DOI
EstadoPublicada - 7 jun 2020

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

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