Understanding the reaction mechanisms that lead to the formation of the desired products is key to developing better catalysts. In the field of olefin metathesis,<i> in the seventies Chauvin was the first to propose that the active catalyst was a metal-carbene complex and that a series of 4 membered ring metallacycles led to the formation of the desired products;1c,[ii]Here we display reaction pathways, comparing the results with experimental data. Perhaps we have found out a DFT recipe to reproduce experimental barriers with a error lower than 5%. This could lead to better catalysts without long and expensive syntheses. <i> (a) Chauvin, Y. Angew. Chem. Int. Ed. 2006  , 45, 3740-3747. (b) Grubbs, R. H. Angew. Chem. Int. Ed. 2006  , 45, 3760-3765. (c) Schrock, R. R. Angew. Chem. Int. Ed. 2006  , 45, 3748-3759.[ii] Herisson, J. L.; Chauvin, Y. Makromol. Chem. 1971  , 141, 161-176.

Mechanistic insights into the reaction pathways of olefin metathesis catalysts, calculations fit experimental data?

245th National Meeting (2013)

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