Exploring the nature of the excitation energies in [Re63-Q8)X6]4- clusters: A relativistic approach

Walter A. Rabanal-León, Juliana A. Murillo-López, Dayán Páez-Hernández, Ramiro Arratia-Pérez

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

6 Citas (Scopus)

Resumen

This contribution is a relativistic theoretical study to characterize systematically the main electronic transitions in a series of hexarhenium chalcogenide [Re63-Q8)X6]4- clusters with the aim of understanding: (i) the terminal ligand substitution effect, (ii) the substitution effect of the chalcogenide ion on the [Re63-Q8)]2+core, and finally (iii) the significance of the spin-orbit coupling (SOC) effect on the optical selection rules. In all the cases, we found characteristic bands at around 300-550 nm, where the band positions are directly determined by the terminal ligand. However, SCN-/NCS- presents a different nature of the orbitals involved in the electronic transitions, in comparison with the other studied terminal ligands, located in the near-infrared (NIR) region. All the bands are red-shifted as a consequence of the ligand contribution in the composition of the orbitals involved in the electronic excitations.

Idioma originalInglés
Páginas (desde-hasta)17611-17617
Número de páginas7
PublicaciónPhysical Chemistry Chemical Physics
Volumen17
N.º27
DOI
EstadoPublicada - 21 jul. 2015

Áreas temáticas de ASJC Scopus

  • Química física y teórica
  • Física y Astronomía General

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