Relativistic electronic structure of cadmium(II) multidecker phthalocyanine compounds

A. Muñoz-Castro, D. Mac-Leod Carey, R. Arratia-Pérez

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

4 Citas (Scopus)

Resumen

Cadmium phthalocyanines (Pc) give rise to multilayered compounds, which may have potential application in material science. The Cd(II) single macrocycle (1) (C4v), double decker [CdPc2] (2) (D4), triple decker [Cd2Pc3] (3) (D4h) and quadruple decker [Cd3Pc4] (4) (D4d), are already characterized experimentally. The electronic structures of the multidecker compounds were compared against the single macrocycle (1) which is used as benchmark. Relativistic electronic structure were carried out via DFT calculations using the two components ZORA Hamiltonian including both scalar and spin-orbit effects. Double point groups were used to take into account the inclusion of the spin-orbit coupling, and their group correlation is shown. The calculations show that the quadruple decker is the most reactive and behaves like a one-dimensional molecular metal.

Idioma originalInglés
Páginas (desde-hasta)451-455
Número de páginas5
PublicaciónPolyhedron
Volumen29
N.º1
DOI
EstadoPublicada - 13 ene 2010

Áreas temáticas de ASJC Scopus

  • Química física y teórica
  • Química inorgánica
  • Química de los materiales

Huella

Profundice en los temas de investigación de 'Relativistic electronic structure of cadmium(II) multidecker phthalocyanine compounds'. En conjunto forman una huella única.

Citar esto