Calculated paramagnetic resonance parameters (g,Ahfi) of the Re6S8Br6 3-, Re6S8I6 3-, and Re6Se8I6 3- cluster ions

Ramiro Arratia-Pérez, Lucía Hernandez-Acevedo

Resultado de la investigación: Article

38 Citas (Scopus)

Resumen

The calculated relativistic molecular orbitals of the 23eRe6Q8X6 3- cluster ions indicate that the manifold of closely spaced unoccupied energy levels are mainly localized on the octahedral [Re6Q8]3+ core, while the cluster highest occupied molecular orbitals are largely centered on the terminal ligands. Thus, the electronic features of the excited states of the 23e clusters are quite similar with those of the intensely luminescent diamagnetic Re6Q8X6 4- 24e cluster ions. The calculated and observed spin-dependent parameters support the reassignment of these 23e clusters as the nonprotonated Re6Q8X6 3- species.

Idioma originalEnglish
Páginas (desde-hasta)7425-7430
Número de páginas6
PublicaciónJournal of Chemical Physics
Volumen118
N.º16
DOI
EstadoPublished - 22 abr 2003

Huella dactilar

paramagnetic resonance
Molecular orbitals
Paramagnetic resonance
Ions
Excited states
Electron energy levels
ions
Ligands
molecular orbitals
energy levels
ligands
electronics
excitation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Citar esto

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title = "Calculated paramagnetic resonance parameters (g,Ahfi) of the Re6S8Br6 3-, Re6S8I6 3-, and Re6Se8I6 3- cluster ions",
abstract = "The calculated relativistic molecular orbitals of the 23eRe6Q8X6 3- cluster ions indicate that the manifold of closely spaced unoccupied energy levels are mainly localized on the octahedral [Re6Q8]3+ core, while the cluster highest occupied molecular orbitals are largely centered on the terminal ligands. Thus, the electronic features of the excited states of the 23e clusters are quite similar with those of the intensely luminescent diamagnetic Re6Q8X6 4- 24e cluster ions. The calculated and observed spin-dependent parameters support the reassignment of these 23e clusters as the nonprotonated Re6Q8X6 3- species.",
author = "Ramiro Arratia-P{\'e}rez and Luc{\'i}a Hernandez-Acevedo",
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Calculated paramagnetic resonance parameters (g,Ahfi) of the Re6S8Br6 3-, Re6S8I6 3-, and Re6Se8I6 3- cluster ions. / Arratia-Pérez, Ramiro; Hernandez-Acevedo, Lucía.

En: Journal of Chemical Physics, Vol. 118, N.º 16, 22.04.2003, p. 7425-7430.

Resultado de la investigación: Article

TY - JOUR

T1 - Calculated paramagnetic resonance parameters (g,Ahfi) of the Re6S8Br6 3-, Re6S8I6 3-, and Re6Se8I6 3- cluster ions

AU - Arratia-Pérez, Ramiro

AU - Hernandez-Acevedo, Lucía

PY - 2003/4/22

Y1 - 2003/4/22

N2 - The calculated relativistic molecular orbitals of the 23eRe6Q8X6 3- cluster ions indicate that the manifold of closely spaced unoccupied energy levels are mainly localized on the octahedral [Re6Q8]3+ core, while the cluster highest occupied molecular orbitals are largely centered on the terminal ligands. Thus, the electronic features of the excited states of the 23e clusters are quite similar with those of the intensely luminescent diamagnetic Re6Q8X6 4- 24e cluster ions. The calculated and observed spin-dependent parameters support the reassignment of these 23e clusters as the nonprotonated Re6Q8X6 3- species.

AB - The calculated relativistic molecular orbitals of the 23eRe6Q8X6 3- cluster ions indicate that the manifold of closely spaced unoccupied energy levels are mainly localized on the octahedral [Re6Q8]3+ core, while the cluster highest occupied molecular orbitals are largely centered on the terminal ligands. Thus, the electronic features of the excited states of the 23e clusters are quite similar with those of the intensely luminescent diamagnetic Re6Q8X6 4- 24e cluster ions. The calculated and observed spin-dependent parameters support the reassignment of these 23e clusters as the nonprotonated Re6Q8X6 3- species.

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