Iridium(VII)-Corrole Terminal Carbides Should Exist as Stable Compounds
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https://hdl.handle.net/10037/27542Date
2021-12-14Type
Journal articleTidsskriftartikkel
Peer reviewed
Abstract
Scalar-relativistic DFT calculations with multiple exchangecorrelation 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 exchangecorrelation functional, lead us to posit that Ir(VII)−corrole terminal
carbide complexes should be isolable and indefinitely stable under ambient
conditions.
Publisher
ACS PublicationsCitation
Alemayehu A, Conradie J, Ghosh A. Iridium(VII)-Corrole Terminal Carbides Should Exist as Stable Compounds. ACS Organic & Inorganic Au. 2022;2:159-163Metadata
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