New Insights into Re3(μ-Cl)3Cl6 Aromaticity. Evidence of σ- and π-Diatropicity

Alejandro Vásquez-Espinal, Ricardo Pino-Rios, Luis Alvarez-Thon, Walter A. Rabanal-León, Juan J. Torres-Vega, Ramiro Arratia-Perez, William Tiznado

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)

Abstract

We have theoretically evaluated the behavior of the Re3(μ-Cl)3Cl6 cluster under magnetic perturbation, and it clearly shows that the magnetic response within the Re3(μ-Cl)3 plane is highly diatropic in nature. An analysis of both the magnetically induced current density (MICD) and induced magnetic field (Bind) allows us to classify this cluster as doubly σ- and also π-aromatic on the magnetic criterion. These findings contradict the classical Re-Re double bond representation and favor a chemical bonding pattern that involves delocalized bonds.

Original languageEnglish
Pages (from-to)4326-4330
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume6
Issue number21
DOIs
Publication statusPublished - 7 Oct 2015

Keywords

  • aromaticity
  • chemical bonding
  • current density
  • magnetic shielding
  • transition-metal clusters

ASJC Scopus subject areas

  • Materials Science(all)

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