Abstract
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 [Re6−xOsxSe8Cl6](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 [Re6−xOsxSe8Cl6](4−x)− (x = 0–3) clusters could be luminescent.
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