DFT Study of Halide‐Free Mechanism of the CO<sub>2</sub> Cycloaddition onto Epoxide by [PW<sub>11</sub>O<sub>39</sub>{Zn(H<sub>2</sub>O)}]<sup>5−</sup>: Evidences for the Formation of Hydrogencarbonate Intermediates
Abstract The intertwined experimental and theoretical study of the reaction of CO 2 with styrene oxide in the presence of the tetraoctylammonium salt of [PW 11 O 39 Zn II (H 2 O)] 5− evidences the carbonic anhydrase‐like role of the polyoxometalate center in catalyzing the reaction. We computationally propose a reaction pathway involving the transient formation of an HCO 3 − moiety involved in the stepwise conversion of the epoxide into a cyclic carbonate. These calculations enabled us to improve the catalytic reactivity of these polyoxometalates by introducing HCO 3 − as a co‐catalyst in the cycloaddition reactions of CO 2 on a variety of epoxides.
Authors
- Franck Launay (ORCID: https://orcid.org/0000-0001-7504-9659)
- Hélène Gérard (ORCID: https://orcid.org/0000-0002-8935-9591)
- Richard Villanneau (ORCID: https://orcid.org/0000-0003-1465-3494)
- Jingjing Ren (ORCID: https://orcid.org/0000-0002-6774-9791)
Institutions
- Centre National de la Recherche Scientifique (FR)
- Sorbonne Université (FR)
- Laboratoire de Chimie Théorique (FR)
- Institut Parisien de Chimie Moléculaire (FR)
- Laboratoire de Réactivité de Surface (FR)
Publication Details
- Journal
- ChemCatChem
- Published
- 2025-06-30
- DOI
- https://doi.org/10.1002/cctc.202500312
- Citations
- 1
- Primary Topic
- Carbon dioxide utilization in catalysis
- Type
- article
- Field-Weighted Citation Impact
- 0.70
Funders
- China Scholarship Council
- Centre National de la Recherche Scientifique
- Sorbonne Université