Publication Details

Asgari, M., Hyland, C. J. T., Hashmi, A. K., Yates, B. F. & Ariafard, A. (2019). Proton supplier role of binuclear gold complexes in promoting hydrofunctionalisation of nonactivated alkenes. Catalysis Science and Technology, 9 (6), 1420-1426.


Density functional theory (DFT) was used to investigate PR 3 AuOTf-catalyzed hydrofunctionalisation of nonactivated alkenes using acetic acid and phenol where OTf = triflate (CF 3 SO 3- ). The gold(i) complex itself is found to be unlikely to operate as the π-activator due to its relatively low electrophilicity. Instead, the concurrent coordination of two gold(i) complexes to a nucleophile (PhOH or AcOH) enhances the acidity of the latter's proton and causes the ensuing binuclear complex to serve as a strong proton supplier for activating the alkene π-bonds. Alternatively, the binuclear complex is also susceptible to produce a hidden HOTf. This hidden acid is accessible for hydrofunctionalization to occur but it is not in sufficient concentration to decompose the final product.



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