Relativistic scalar and spin-orbit density functional calculations of the electronic structure, NICS index and ELF function of the [Re2(CO) 8(μ-BiPh)2] and [Re2(CO)8(μ- BiPh2)2] clusters

Eduardo Schott, Ximena Zárate, Ramiro Arratia-Pérez

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

15 Citas (Scopus)

Resumen

Relativistic scalar and spin-orbit density functional calculations of the electronic structure, Nucleus-Independent Chemical Shift (NICS) index and ELF function of the [Re2(CO)8(μ-BiPh)2] and [Re2(CO)8(μ-BiPh2)2] clusters are reported. We show here that the [Re2(CO)8(μ-BiPh) 2] cluster has large negative NICS values in the region defined by the Re-Bi-Re-Bi four-membered ring and the ELF function shows significant electron delocalization density in the center of the metallic ring, thus indicating an aromatic cluster. In contrast the Re-Bi-Re-Bi four-membered ring in the [Re2(CO)8(μ-BiPh2)2] cluster has negligible paratropic ring currents and the ELF function shows a low-density region within the metallic ring indicating that aromaticity is switched off. However, the phenyl ligands in both clusters show the expected aromatic character.

Idioma originalInglés
Páginas (desde-hasta)846-850
Número de páginas5
PublicaciónPolyhedron
Volumen30
N.º5
DOI
EstadoPublicada - 24 mar. 2011

Áreas temáticas de ASJC Scopus

  • Química inorgánica
  • Química de los materiales
  • Química física y teórica

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