Regioselective Catalysis by the {Mo₁₃₂} Nanocapsule: A Computational Inspection

Abstract

By means of density functional calculations, we perform a mechanistic analysis of the Huisgen cycloaddition reaction taking place with the chemical involvement of the {Mo 132 } nanocapsule, initially reported by Besson and others [Dalton Trans. 2012, 41, 9852-9854], whereby a 2:1 regioselectivity is obtained by chemically grafting the reactants onto the cavity walls of this metal-oxide catalyst. We explore the mechanistic pathways quantitatively and explore the basis of this regioselec- [a] A data set collection of computational results is available in the ioChem-BD repository [24] and can be accessed through the link: https://doi.org/doi:10.19061/iochem-bd-1-54.