A Dirac molecular orbital study for hexanuclear tungsten cluster structures

Ramiro Arratia-Pérez, Lucía Hernández-Acevedo

Resultado de la investigación: Article

9 Citas (Scopus)

Resumen

Dirac molecular orbital calculations (DSW-Xα) on octahedral hexanuclear tungsten W6X8X2- 6 (X = Cl, Br, I) clusters are reported. The calculated relativistic molecular orbitals clearly indicate that the manifold of closely spaced unoccupied energy levels are mainly metallic in character with contributions from the triply bridging halide ligands, while all the cluster HOMOs are largely centered on the terminal ligands. Upon substitution of the Cl ligands by Br and I, their singlet ground states span different symmetry representations (Γ+ 6 vs. Γ- 7). The calculated cluster relativistic charge distributions indicate that these could be formulated as W-0.05 6Cl-0.07 8Cl-0.19 6, W-0.26 6Br+0.11 8Br-0.22 6 and W-0.48 6I+0.26 8I-0.20 6, respectively.

Idioma originalEnglish
Páginas (desde-hasta)223-226
Número de páginas4
PublicaciónChemical Physics Letters
Volumen277
N.º1-3
DOI
EstadoPublished - 3 oct 1997

Huella dactilar

Tungsten
Molecular orbitals
molecular orbitals
tungsten
Ligands
ligands
Orbital calculations
Charge distribution
Crystal symmetry
charge distribution
Electron energy levels
Ground state
halides
Substitution reactions
energy levels
substitutes
ground state
symmetry

ASJC Scopus subject areas

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

Citar esto

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abstract = "Dirac molecular orbital calculations (DSW-Xα) on octahedral hexanuclear tungsten W6X8X2- 6 (X = Cl, Br, I) clusters are reported. The calculated relativistic molecular orbitals clearly indicate that the manifold of closely spaced unoccupied energy levels are mainly metallic in character with contributions from the triply bridging halide ligands, while all the cluster HOMOs are largely centered on the terminal ligands. Upon substitution of the Cl ligands by Br and I, their singlet ground states span different symmetry representations (Γ+ 6 vs. Γ- 7). The calculated cluster relativistic charge distributions indicate that these could be formulated as W-0.05 6Cl-0.07 8Cl-0.19 6, W-0.26 6Br+0.11 8Br-0.22 6 and W-0.48 6I+0.26 8I-0.20 6, respectively.",
author = "Ramiro Arratia-P{\'e}rez and Luc{\'i}a Hern{\'a}ndez-Acevedo",
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A Dirac molecular orbital study for hexanuclear tungsten cluster structures. / Arratia-Pérez, Ramiro; Hernández-Acevedo, Lucía.

En: Chemical Physics Letters, Vol. 277, N.º 1-3, 03.10.1997, p. 223-226.

Resultado de la investigación: Article

TY - JOUR

T1 - A Dirac molecular orbital study for hexanuclear tungsten cluster structures

AU - Arratia-Pérez, Ramiro

AU - Hernández-Acevedo, Lucía

PY - 1997/10/3

Y1 - 1997/10/3

N2 - Dirac molecular orbital calculations (DSW-Xα) on octahedral hexanuclear tungsten W6X8X2- 6 (X = Cl, Br, I) clusters are reported. The calculated relativistic molecular orbitals clearly indicate that the manifold of closely spaced unoccupied energy levels are mainly metallic in character with contributions from the triply bridging halide ligands, while all the cluster HOMOs are largely centered on the terminal ligands. Upon substitution of the Cl ligands by Br and I, their singlet ground states span different symmetry representations (Γ+ 6 vs. Γ- 7). The calculated cluster relativistic charge distributions indicate that these could be formulated as W-0.05 6Cl-0.07 8Cl-0.19 6, W-0.26 6Br+0.11 8Br-0.22 6 and W-0.48 6I+0.26 8I-0.20 6, respectively.

AB - Dirac molecular orbital calculations (DSW-Xα) on octahedral hexanuclear tungsten W6X8X2- 6 (X = Cl, Br, I) clusters are reported. The calculated relativistic molecular orbitals clearly indicate that the manifold of closely spaced unoccupied energy levels are mainly metallic in character with contributions from the triply bridging halide ligands, while all the cluster HOMOs are largely centered on the terminal ligands. Upon substitution of the Cl ligands by Br and I, their singlet ground states span different symmetry representations (Γ+ 6 vs. Γ- 7). The calculated cluster relativistic charge distributions indicate that these could be formulated as W-0.05 6Cl-0.07 8Cl-0.19 6, W-0.26 6Br+0.11 8Br-0.22 6 and W-0.48 6I+0.26 8I-0.20 6, respectively.

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