Iridium(VII)–Corrole Terminal Carbides Should Exist as Stable Compounds

[Image: see text] Scalar-relativistic DFT calculations with multiple exchange-correlation functionals and large basis sets foreshadow the existence of stable iridium(VII)–corrole terminal carbide derivatives. For the parent compound Ir[Cor](C), OLYP/STO-TZ2P calculations predict a short Ir–C bond distance of 1.69 Å, a moderately domed macrocycle with no indications of ligand noninnocence, a surprisingly low electron affinity of ∼1.1 eV, and a substantial singlet–triplet gap of ∼1.8 eV. These results, and their essential invariance with respect to the choice of the exchange-correlation functional, lead us to posit that Ir(VII)–corrole terminal carbide complexes should be isolable and indefinitely stable under ambient conditions.