Spin-orbite effects on the aromaticity of the Re3X 92- (X = CI, Br) cluster ions

Leonor Alvarado-Soto, Rodrigo Ramírez-Tagle, Ramiro Arratia-Pérez

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

27 Citas (Scopus)

Resumen

In our recent article (Chem. Phys. Lett. 2008, 467, 94-96), we reported the aromaticity via NICS calculations of the neutral Re3Cl9 and Re3Br9 clusters. Spin-orbit effects decrease their aromaticity due to the fact that the 5d3/2 spinors are mostly occupied and are more contracted than the scalar 5d orbitals. Here, we report that the title anions are also aromatic but, oppositely, spin-orbit effects increase the clusters' aromaticity due to the fact that the 5d3/2 spinors are now being populated and are more expanded than the scalar 5d orbital. All the clusters discussed here have larger induced diatropic ring currents than benzene.

Idioma originalInglés
Páginas (desde-hasta)1671-1673
Número de páginas3
PublicaciónJournal of Physical Chemistry A
Volumen113
N.º9
DOI
EstadoPublicada - 5 mar 2009

Áreas temáticas de ASJC Scopus

  • Química física y teórica

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