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Dynamics of the NbCl5‐Catalyzed Cycloaddition of Propylene Oxide and CO2: Assessing the Dual Role of the Nucleophilic Co‐Catalysts |
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| Authors: | Dr. Valerio D'Elia Dr. Amylia A. Ghani Dr. Antoine Monassier Dr. Julien Sofack‐Kreutzer Dr. Jeremie D. A. Pelletier Dr. Markus Drees Dr. Sai V. C. Vummaleti Dr. Albert Poater Prof. Dr. Luigi Cavallo Dr. Mirza Cokoja Prof. Dr. Jean‐Marie Basset Prof. Dr. Fritz. E. Kühn |
| Affiliation: | 1. KAUST Catalysis Centre, King Abdullah University of Science and Technology, Thuwal, 23955 (Kingdom of Saudi Arabia);2. Chair of Inorganic Chemistry/Molecular Catalysis, Catalysis Research Center, Technische Universit?t München, Ernst‐Otto‐Fischer‐Stra?e 1, 85747 Garching bei München (Germany);3. Institut de Química Computacional i Catàlisi (IQCC), Departament de Química, University of Girona, Campus de Montilivi, 17071 Girona, Catalonia (Spain) |
| Abstract: | A mechanistic study on the synthesis of propylene carbonate (PC) from CO2 and propylene oxide (PO) catalyzed by NbCl5 and organic nucleophiles such as 4‐dimethylaminopyridine (DMAP) or tetra‐n‐butylammonium bromide (NBu4Br) is reported. A combination of in situ spectroscopic techniques and kinetic studies has been used to provide detailed insight into the reaction mechanism, the formation of intermediates, and interactions between the reaction partners. The results of DFT calculations support the experimental observations and allow us to propose a mechanism for this reaction. |
| Keywords: | catalysis CO2 insertion niobium propylene carbonate reaction mechanisms |