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

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14 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)846-850
Number of pages5
JournalPolyhedron
Volume30
Issue number5
DOIs
Publication statusPublished - 24 Mar 2011

Keywords

  • Bismuth
  • ELF
  • NICS
  • Relativistic DFT
  • Rhenium

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Materials Chemistry
  • Physical and Theoretical Chemistry

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