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Figure 4
Density functional theory (DFT) calculated energies of the molecular orbitals (MOs) of [Rh2(AcO)4(H2O)2], [Rh2(AcO)4(H2S)2] and [Rh2(AcO)4(EtSH)2], and graphic representations of the MOs involved in the π(Rh24+) → σ*(Rh24+) and σ(Rh24+) → σ*(Rh24+) transitions, which are the main contributors to the 295 nm band observed in the UV–vis spectrum of a 1.0 mM solution of [Rh2(AcO)4(EtSH)2] in 50 mM EtSH in chloro­form (see Fig. 3[link]).

Journal logoJOURNAL OF
SYNCHROTRON
RADIATION
ISSN: 1600-5775
Volume 26| Part 2| March 2019| Pages 450-461
https://doi.org/10.1107/S160057751900033X
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