Structures and energetics of models for the active site of acetyl-coenzyme a synthesis: role of distal and proximal metals in catalysis

The current experiment favors a mechanism in which methylation occurs first to NiP0- or NiP!-[FeSo4+, followed by coordination of CO to form NiPII(CO)(CH3) which breaks one of the SNi4 bonds. Density functional calculations are used to address the controversies related to the experiments