Studies on well-defined rhenium complexes grafted on supports using surface organometallic chemistry (SOMC) provide useful information to obtain molecular understanding of the industrial analogues.[1] Recently, catalytic activity in olefin metathesis was reported for a rhenium catalyst grafted on silica having aluminum sites in close proximity.[2] Nevertheless, the role of how such Lewis acid centers can activate this catalyst to undergo metathesis is still not fully understood. In this contribution, we present a computational study of the rhenium oxo complex on the surface of silica-alumina active in olefin metathesis. First, the δ iso and Cq of Al sites on the surface is calculated with and without the presence of the Re catalyst in order to determine the nature of the active site by comparison with the experimental signals in 27Al NMR. Afterwards, the reactivity of this catalyst in olefin metathesis was evaluated by means of DFT calculations. We explored the role of the Lewis acidic Al sites of the surface, showing how activation of such catalyst can occur, which then enables the initiation process for metathesis. Finding out the role of Lewis acid in metathesis, might help to improve the understanding of industrial catalysts. [1] Chabanas, M.; Baudouin, A.; Copéret, C.; Basset, J-M. J. Am. Chem. Soc. 2001, 123, 2062-2063. [2] Valla, M.; Stadler, D.; Mougel, V.; Copéret, C. submitted

DFT studies on a well-defined rhenium oxo complex grafted on Al-modified silica active in olefin metathesis

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.