Pyridine as axial ligand on the [Mo6Cl8]4+ core switches off luminescence

Rodrigo Ramirez-Tagle, Ramiro Arratia-Pérez

Resultado de la investigación: Contribución a una revistaArtículo

21 Citas (Scopus)

Resumen

TDDFT calculations including scalar, spin-orbit and solvent effects were carried out on [Mo6Cl8Cl6]2-, and [Mo6Cl8(py)6]4+ clusters. The calculations indicate that the contribution of the axial pyridine ligands in the active lowest unoccupied molecular orbitals which are involved in the higher intensity transitions in the [Mo6Cl8(py)6]4+ cluster are significant (∼31%). This situation differs from all the luminescent [M6X8L6] clusters, where most of the closely spaced excited states are located in the [M6X8]q+ core. Thus, the pyridine axial ligands switch off the cluster luminescence.

Idioma originalInglés
Páginas (desde-hasta)232-234
Número de páginas3
PublicaciónChemical Physics Letters
Volumen475
N.º4-6
DOI
EstadoPublicada - 25 jun 2009

Áreas temáticas de ASJC Scopus

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

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