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

Rodrigo Ramirez-Tagle, Ramiro Arratia-Pérez

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22 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)232-234
Number of pages3
JournalChemical Physics Letters
Issue number4-6
Publication statusPublished - 25 Jun 2009

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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