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: Article

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

Huella dactilar

molecular properties
Electronic structure
electronic structure
Density functional theory
Tensors
electronics
Wavelength
oscillator strengths
Geometry
tensors
scalars
formalism
continuums
geometry
wavelengths
excitation

ASJC Scopus subject areas

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

Citar esto

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abstract = "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.",
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Electronic structure and molecular properties of the octacyanorhenate [Re(CN)8]3- and [Re(CN)8]2- complexes. / David, Jorge; Mendizábal, Fernando; Arratia-Pérez, Ramiro.

En: Chemical Physics Letters, Vol. 422, N.º 1-3, 28.04.2006, p. 89-94.

Resultado de la investigación: Article

TY - JOUR

T1 - Electronic structure and molecular properties of the octacyanorhenate [Re(CN)8]3- and [Re(CN)8]2- complexes

AU - David, Jorge

AU - Mendizábal, Fernando

AU - Arratia-Pérez, Ramiro

PY - 2006/4/28

Y1 - 2006/4/28

N2 - 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.

AB - 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.

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U2 - 10.1016/j.cplett.2006.02.052

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