Copper triarylcorroles are typically ground-state singlet species, with a low-energy, thermally accessible, triplet excited state. This spin equilibrium constitutes a sensitive probe of the performance of DFT functionals, which we will describe in this poster. Against this context, both spectroscopic and theoretical results indicate that copper tetrabenzotriarylcorroles are ground triplets, best described as Cu(II) corrole radicals. The spin density profiles of these radicals resembles that of an �a1u-type� porphyrin radical, whereas the majority of known triphenylcorrole radicals are of the �a2u-type�, in terms of the porphyrin D4h irreps.

Copper corroles with triplet ground states: Tetrabenzotriarylcorroles

248th National Meeting (2014)

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