Calculated paramagnetic resonance parameters (g,A(hfi)) of the Re6S8Br63-, Re6S8I63-, and Re6Se8I63- cluster ions

Arratia-Perez, R; Hernandez-Acevedo L.

Abstract

The calculated relativistic molecular orbitals of the 23eRe6Q8X63- 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 Re6Q8X64- 24e cluster ions. The calculated and observed spin-dependent parameters support the reassignment of these 23e clusters as the nonprotonated Re6Q8X63- species.

Más información

Título según WOS: Calculated paramagnetic resonance parameters (g,A(hfi)) of the Re6S8Br63-, Re6S8I63-, and Re6Se8I63- cluster ions
Título según SCOPUS: Calculated paramagnetic resonance parameters (g,Ahfi) of the Re6S8Br63-, Re6S8I63-, and Re6Se8I63- cluster ions
Título de la Revista: JOURNAL OF CHEMICAL PHYSICS
Volumen: 118
Número: 16
Editorial: AIP Publishing
Fecha de publicación: 2003
Página de inicio: 7425
Página final: 7430
Idioma: English
URL: http://scitation.aip.org/content/aip/journal/jcp/118/16/10.1063/1.1561851
DOI:

10.1063/1.1561851

Notas: ISI, SCOPUS