The reduced CoI states of cobaloximes are powerful nucleophiles that play an important role in the hydrogen-evolving catalytic activity of these species. In this work we analyze the low-energy electronic absorption bands of two cobaloxime systems experimentally and use a variety of density functional theory and molecular orbital ab initio quantum chemical approaches. Overall we find a reasonable qualitative understanding of the electronic excitation spectra of these compounds but show that obtaining quantitative results remains a challenging task. Hydrogen anyone? Cobaloximes are efficient hydrogen-evolving catalysts. A combined experimental and theoretical study provides insights into the electronic structures of the reduced forms of these compounds which are known to be important intermediates in their catalytic cycles.
- Vitamin B mimics
- cobaloxime complexes
- hydrogen evolution
- theoretical electronic spectra
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Physical and Theoretical Chemistry