Abstract
A theoretical investigation has been carried out at the DFT (B3LYP) level on the mechanism of the metathesis reaction catalyzed by Grubbs' complexes. Two model systems have been used: (a) The first model is formed by one ethylene molecule and the Cl2(PH3)2RuCH2 complex (Grubbs' catalyst). (b) In the second model the Cl2(PPh3)2RuCH2 species has been considered. The following results are relevant: (i) The “primary” active catalytic species is a metal-carbene (PR3)2Cl2RuCH2. The corresponding carbenoid complex (PR3)2ClRu−CH2Cl is significantly higher in energy (18.45 and 19.26 kcal mol-1 for the two model systems) and thus cannot represent the starting active species of the process. (ii) The existence of three different reaction pathways has been demonstrated. One of the two most likely reaction channels is characterized by the presence of “secondary” active species of carbenoid type. These species, after olefin coordination, become slightly more stable than the corresponding carbenic forms and play a key ...
Published Version
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