Predicting the Osmylation and Oxidation of Diamond (100)-a “Big Molecular Alkene”- with Osmium Tetraoxide

The chemical functionalization of diamond (100) by facile oxidation and complexation with transition metal oxide, OsO4, is confirmed by our theoretical calculations. Interestingly, the [2+2] and [3+2] addition pathways can both possibly exist on diamond (100), particularly for the base-catalyzed process. The osmylation of diamond (100) would present a new strategy for oxidation of diamond (100) as well as a starting point for further functionalization of diamond surface and the application of diamond-based material.