Cavigliasso, German; Stranger, Robert
The molecular and electronic structures of mixed-valence d 1d2 (V, Nb, Ta) and d4d5 (Fe, Ru, Os) face-shared [M2Cl9]2- dimers have been calculated by density functional methods in order to investigate metal-metal bonding in this series. General similarities are observed between d 1d2 and d4d5 systems and can be considered to reflect the electron-hole equivalence of the individual d 1-d5 and d2-d4 configurations. The electronic structures of the dimers have been analyzed using potential energy...[Show more]
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