Handling methane: a Ni(I) F430-like cofactor derived from VB12 is active in methyl-coenzyme M reductase

Replacing coenzyme F430, an Ni(I) F430-like cofactor derived from vitamin B12 (F430-B12) is revealed by DFT calculations to be able to catalyze methane formation in methyl-coenzyme M reductase with a barrier of 13.3 kcal mol−1, demonstrating the correctness of the route starting from vitamin B12. The structure–activity relationships of F430 and F430-B12 (especially the roles of the F ring) are discovered and several sources of inspiration promoting the application of F430-B12 are also obtained, coming closer to using F430 chemistry in man-made catalysis.