Home – Home – Jornals – Journal of Structural Chemistry 2014 number 2

Relativistic time-dependent density functional (TDDFT) calculations including spin-orbit interactions via the zero order regular approximation (ZORA) and solvent effects are carried out on the [Re_6–xOs_xSe₈Cl₆]^{(4–x )–} (x = 0–3) cluster. These calculations indicate that the lowest energy electronic transitions of the MMCT and LMCT type are similar to those observed in strongly luminescent 24–electron hexanuclear rhenium chalcogenide clusters [Re₆Se₈Cl₆]^4–. Thus our calculations predict that [Re_6–xOs_xSe₈Cl₆]^(4–x)– (x = 0–3) clusters could be luminescent.