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Using density functional theory the metathesis reactions of 1-octene in the presence of Grubbs 1 [RuCl 2 (PCy 3 ) 2 (CHPh)] is investigated. At the GGA-PW91/DNP level, the complete geometry optimization and the activation energy of various activation steps and catalytic cycles in the dissociative mechanism are performed. The formation of the catalytically active heptylidene...
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