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

Rodrigo Ramirez-Tagle, Ramiro Arratia-Pérez

Resultado de la investigación: Article

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

Huella dactilar

Luminescence
pyridines
switches
Switches
luminescence
Ligands
ligands
Molecular orbitals
Excited states
Orbits
molecular orbitals
scalars
orbits
pyridine
excitation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

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title = "Pyridine as axial ligand on the [Mo6Cl8]4+ core switches off luminescence",
abstract = "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.",
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Pyridine as axial ligand on the [Mo6Cl8]4+ core switches off luminescence. / Ramirez-Tagle, Rodrigo; Arratia-Pérez, Ramiro.

En: Chemical Physics Letters, Vol. 475, N.º 4-6, 25.06.2009, p. 232-234.

Resultado de la investigación: Article

TY - JOUR

T1 - Pyridine as axial ligand on the [Mo6Cl8]4+ core switches off luminescence

AU - Ramirez-Tagle, Rodrigo

AU - Arratia-Pérez, Ramiro

PY - 2009/6/25

Y1 - 2009/6/25

N2 - 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.

AB - 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.

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DO - 10.1016/j.cplett.2009.05.053

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

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