To better understand the potential mechanism of formation for 2 a series of DFT calculations were conducted (Figure ). A feasible pathway was calculated for formation of 2 from 1 + 2CO. +15.0 kcal mol -1 ) leading to Int-9. TS-6 is templated by the cluster and during this transition state the oxygen atom of the nucleophilic oxymethylene ligand is coordinated to three magnesium sites, while the electrophilic formyl group is coordinated to the fourth. For comparison, dimeric analogues of 1 typically form ethenediolate products by nucleophilic attack of a proposed oxymethylene intermediate on CO. While this step is closely related to that described by TS-6, the availability of an alternate, intramolecular electrophile (e.g. with CO, which typically evolve from nucleophilic attack of an oxymethylene ligand on CO (rather than a formyl group) and lead to formation of ethenediolate or propanetriolate motifs.