Electronic structure and molecular properties of the [Mo6X8L6]2-; X = Cl, Br, I; L = F, Cl, Br, I clusters

Rodrigo Ramirez-Tagle, Ramiro Arratia-Pérez

Research output: Contribution to journalArticlepeer-review

56 Citations (Scopus)

Abstract

Relativistic TDDFT calculations including spin orbit interactions via the ZORA approximation and solvent effects were carried out on the [Mo6X8L6]2- X = Cl, Br, I ; L = F, Cl, Br, I clusters. These calculations indicate that the closely spaced lowest excited states are largely centered on the cubic [Mo6X8]4+ core. Thus, our calculations and the electronic similarities with the strongly luminescent [Mo6Cl8Cl6]2-, [Mo6Br8Br6]2- and [Mo6I8I6]2- clusters, suggest that the clusters [Mo6Cl8F6]2-, [Mo6Br8F6]2-, [Mo6I8F6]2-, [Mo6I8Cl6]2- and [Mo6I8Br6]2- studied here might be also luminescent. The calculated bond energies and reactivity indexes indicate that the most labile clusters are those with axial iodide ligands.

Original languageEnglish
Pages (from-to)438-441
Number of pages4
JournalChemical Physics Letters
Volume460
Issue number4-6
DOIs
Publication statusPublished - 30 Jul 2008

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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