Calculated paramagnetic resonance parameters (g,Ahfi) of the Re6S8Br6 3-, Re6S8I6 3-, and Re6Se8I6 3- cluster ions

Ramiro Arratia-Pérez, Lucía Hernandez-Acevedo

Research output: Contribution to journalArticle

38 Citations (Scopus)

Abstract

The calculated relativistic molecular orbitals of the 23eRe6Q8X6 3- cluster ions indicate that the manifold of closely spaced unoccupied energy levels are mainly localized on the octahedral [Re6Q8]3+ core, while the cluster highest occupied molecular orbitals are largely centered on the terminal ligands. Thus, the electronic features of the excited states of the 23e clusters are quite similar with those of the intensely luminescent diamagnetic Re6Q8X6 4- 24e cluster ions. The calculated and observed spin-dependent parameters support the reassignment of these 23e clusters as the nonprotonated Re6Q8X6 3- species.

Original languageEnglish
Pages (from-to)7425-7430
Number of pages6
JournalJournal of Chemical Physics
Volume118
Issue number16
DOIs
Publication statusPublished - 22 Apr 2003

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

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