Quantum chemical modeling of Co---C bond activation in B12-dependent enzymes

Recent progress in computational modeling of the catalytic activation of cobalt–carbon bond cleavage shows that quantum chemical calculations could be an important part of coenzyme B₁₂ research. Particular emphasis has been placed on density functional theory, which is now emerging as a powerful tool to elucidate the electronic structure and spectroscopic properties of the active sites of metalloenzymes.