The hexanuclear rhenium cluster ions Re6S8X4- 6 (X=Cl, Br, I): Are these clusters luminescent?

Ramiro Arratia-Pérez, Lucía Hernández-Acevedo

Resultado de la investigación: Article

72 Citas (Scopus)

Resumen

Dirac molecular orbital calculations on the octahedral rhenium clusters Re6S8X4- 6 (where X=Cl, Br, I) are reported. The calculated relativistic molecular orbitals indicate that the manifold of closely spaced unoccupied energy levels are mainly localized on the octahedral rhenium core with some contributions from the μ3-S ligands, while all the cluster highest occupied molecular orbitals are largely centered on the terminal halide ligands. All three hexanuclear rhenium cluster ions have singlet ground state (spanning the Γ- 6 symmetry) and are therefore diamagnetic. They have the same ground state and excited state features as the intensely luminescent W6Cl2- 14 cluster ion. The calculated charge distributions indicate that these clusters could be formulated as: Re-0.21 6S-0.16 8Cl -0.24 6, Re-0.23 6S-0.17 8Br -0.21 6 and Re-0.26 6S-0.26 8I -0.12 6, respectively.

Idioma originalEnglish
Páginas (desde-hasta)2529-2532
Número de páginas4
PublicaciónJournal of Chemical Physics
Volumen110
N.º5
EstadoPublished - 1 feb 1999

Huella dactilar

Rhenium
rhenium
Molecular orbitals
Ions
Ground state
molecular orbitals
Ligands
Orbital calculations
ions
Charge distribution
Crystal symmetry
Excited states
Electron energy levels
ligands
ground state
charge distribution
halides
energy levels
symmetry
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 = "The hexanuclear rhenium cluster ions Re6S8X4- 6 (X=Cl, Br, I): Are these clusters luminescent?",
abstract = "Dirac molecular orbital calculations on the octahedral rhenium clusters Re6S8X4- 6 (where X=Cl, Br, I) are reported. The calculated relativistic molecular orbitals indicate that the manifold of closely spaced unoccupied energy levels are mainly localized on the octahedral rhenium core with some contributions from the μ3-S ligands, while all the cluster highest occupied molecular orbitals are largely centered on the terminal halide ligands. All three hexanuclear rhenium cluster ions have singlet ground state (spanning the Γ- 6 symmetry) and are therefore diamagnetic. They have the same ground state and excited state features as the intensely luminescent W6Cl2- 14 cluster ion. The calculated charge distributions indicate that these clusters could be formulated as: Re-0.21 6S-0.16 8Cl -0.24 6, Re-0.23 6S-0.17 8Br -0.21 6 and Re-0.26 6S-0.26 8I -0.12 6, respectively.",
author = "Ramiro Arratia-P{\'e}rez and Luc{\'i}a Hern{\'a}ndez-Acevedo",
year = "1999",
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volume = "110",
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The hexanuclear rhenium cluster ions Re6S8X4- 6 (X=Cl, Br, I) : Are these clusters luminescent? / Arratia-Pérez, Ramiro; Hernández-Acevedo, Lucía.

En: Journal of Chemical Physics, Vol. 110, N.º 5, 01.02.1999, p. 2529-2532.

Resultado de la investigación: Article

TY - JOUR

T1 - The hexanuclear rhenium cluster ions Re6S8X4- 6 (X=Cl, Br, I)

T2 - Are these clusters luminescent?

AU - Arratia-Pérez, Ramiro

AU - Hernández-Acevedo, Lucía

PY - 1999/2/1

Y1 - 1999/2/1

N2 - Dirac molecular orbital calculations on the octahedral rhenium clusters Re6S8X4- 6 (where X=Cl, Br, I) are reported. The calculated relativistic molecular orbitals indicate that the manifold of closely spaced unoccupied energy levels are mainly localized on the octahedral rhenium core with some contributions from the μ3-S ligands, while all the cluster highest occupied molecular orbitals are largely centered on the terminal halide ligands. All three hexanuclear rhenium cluster ions have singlet ground state (spanning the Γ- 6 symmetry) and are therefore diamagnetic. They have the same ground state and excited state features as the intensely luminescent W6Cl2- 14 cluster ion. The calculated charge distributions indicate that these clusters could be formulated as: Re-0.21 6S-0.16 8Cl -0.24 6, Re-0.23 6S-0.17 8Br -0.21 6 and Re-0.26 6S-0.26 8I -0.12 6, respectively.

AB - Dirac molecular orbital calculations on the octahedral rhenium clusters Re6S8X4- 6 (where X=Cl, Br, I) are reported. The calculated relativistic molecular orbitals indicate that the manifold of closely spaced unoccupied energy levels are mainly localized on the octahedral rhenium core with some contributions from the μ3-S ligands, while all the cluster highest occupied molecular orbitals are largely centered on the terminal halide ligands. All three hexanuclear rhenium cluster ions have singlet ground state (spanning the Γ- 6 symmetry) and are therefore diamagnetic. They have the same ground state and excited state features as the intensely luminescent W6Cl2- 14 cluster ion. The calculated charge distributions indicate that these clusters could be formulated as: Re-0.21 6S-0.16 8Cl -0.24 6, Re-0.23 6S-0.17 8Br -0.21 6 and Re-0.26 6S-0.26 8I -0.12 6, respectively.

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