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

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

Research output: Contribution to journalArticlepeer-review

28 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)1671-1673
Number of pages3
JournalJournal of Physical Chemistry A
Volume113
Issue number9
DOIs
Publication statusPublished - 5 Mar 2009

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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