Spectroscopic and computational study reveals complete ground-state hole delocalization in mixed-valent cobalt oxo cubanes, indicating Class III Robin–Day behavior.
Significant discussion has arisen in attempts to determine the extent of hole delocalization in the mixed-valent [Co(IV)Co(III)3O4]+ cubane and various methodologies have been used to probe its structure. A new investigation of this system has provided high quality optical-electronic spectra with complementary TD-DFT calculations, which lead to a more complete picture of the true extent of electronic coupling. It is determined that the electron hole is fully delocalized in the ground state corresponding to a Class III mixed-valent complex according to the Robin–Day classification scheme.
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Maddi et al. (2026) studied this question.
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