Electronic structure and molecular properties of the octacyanorhenate [Re(CN)8]3- and [Re(CN)8]2- complexes

Jorge David, Fernando Mendizábal, Ramiro Arratia-Pérez

Resultado de la investigación: Contribución a una revistaArtículo

4 Citas (Scopus)

Resumen

We report scalar and four component relativistic density functional calculations on octacyanorhenate [Re(CN)8]2- and [Re(CN)8]3- complexes. The relativistic calculations predict that the molecular g-tensor of the paramagnetic [Re(CN)8]2- complex is isotropic. The calculated optical electronic transitions for both complexes with a polarizable continuum model using a time dependent density functional (TDDFT)/B3LYP formalism suggest that the [Re(CN)8]3- complex may distort towards dodecahedral geometry in solution. The electronic excitations of LMCT type of [Re(CN)8]2- are displaced at very high wavelengths with significant oscillator strength values which is characteristic of Re compounds having luminescent behaviour. Thus, our calculations predict that [Re(CN)8]2- could be luminescent.

Idioma originalInglés
Páginas (desde-hasta)89-94
Número de páginas6
PublicaciónChemical Physics Letters
Volumen422
N.º1-3
DOI
EstadoPublicada - 28 abr 2006

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

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