DFT Study of Halide‐Free Mechanism of the CO2 Cycloaddition onto Epoxide by [PW11O39{Zn(H2O)}]5−: Evidences for the Formation of Hydrogencarbonate Intermediates

• Published in: ChemCatChem Vol. 17; no. 15
• Main Authors: Ren, Jingjing, Launay, Franck, Villanneau, Richard, Gérard, Hélène
• Format: Journal Article
• Language: English
• Published: 07.08.2025
• Subjects: CO2 activation; Cyclic carbonate; DFT calculation; Polyoxometalate; Zinc

The intertwined experimental and theoretical study of the reaction of CO2 with styrene oxide in the presence of the tetraoctylammonium salt of [PW11O39ZnII(H2O)]5− evidences the carbonic anhydrase‐like role of the polyoxometalate center in catalyzing the reaction. We computationally propose a reacti...