Analysis of the aromaticity in extended systems formed from isoelectronic Al4 2− and C4 2+ aromatic clusters

Rafael Islas, Diego P. Oyarzún, Plinio Cantero-López

Resultado de la investigación: Contribución a una revistaArtículo

1 Cita (Scopus)

Resumen

Inspired by carbo-benzene and its inorganic analogues, in the current work, the viability of extended systems (called carbomers) formed from aromatic small rings was studied. The aluminum aromatic cluster, Al4 2−, and its isoelectronic carbon analogue, C4 2+, were employed as starting point. The insertion of alkynyl units into the Al–Al and C–C bonds results in the extended molecules named carbomers. These molecules were compared with the global minima structures, which were searched employing the genetic algorithm program, GEGA. The electronic delocalization (aromaticity) of the isomers was studied with the induced magnetic field (Bind). The results showed that global minimum of C12 2+ (formed from C4 2+) was an unexpected diatropic structure which presented a similar magnetic response to the C4 2+ cluster. Also, optical properties of C12 2+ were computed.

Idioma originalInglés
Páginas (desde-hasta)1-13
Número de páginas13
PublicaciónStructural Chemistry
DOI
EstadoEn prensa - 15 may 2018

Áreas temáticas de ASJC Scopus

  • Física de la materia condensada
  • Química física y teórica

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