The aromaticity of the [Re 3(μ-X) 3X 9] 3- clusters, X = Cl, Br, i

Leonor Alvarado-Soto, Eduardo Schott V, Ximena Zarate, Ramiro Arratia-Pérez, Rodrigo Ramirez-Tagle

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

The results of this Letter reveals that the [Re 3(μ-Cl) 3Cl 9] 3-, [Re 3(μ-Br) 3Br 9] 3-, [Re 3(μ-I) 3I 9] 3- clusters exhibit aromaticity and that spin-orbit effect decreases the aromaticity due to the fact that the 5d 3/2 spinors are more contracted than the scalar 5d orbitals. The [Re 3(μ-I) 3I 9] 3- and [Re 3(μ-Br) 3Br 9] 3- clusters are the most aromatic clusters. This can be explained by the np 1/2 and np 3/2 spinors radial expectation (〈r〉) values which follows the Cl < Br < I sequence. Thus, the most extended spinors correspond to I and Br ligands, as indicated in the ELF plots. Furthermore we carried out TDDFT calculations which agrees with the fact that [Re 3(μ-I) 3I 9] 3- should show the highest value of aromaticity.

Original languageEnglish
Pages (from-to)50-53
Number of pages4
JournalChemical Physics Letters
Volume545
DOIs
Publication statusPublished - 30 Aug 2012

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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