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

Resultado de la investigación: Contribución a una revistaArtículo

46 Citas (Scopus)

Resumen

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.

Idioma originalInglés
Páginas (desde-hasta)438-441
Número de páginas4
PublicaciónChemical Physics Letters
Volumen460
N.º4-6
DOI
EstadoPublicada - 30 jul 2008

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

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