Abstract
The cis-trans isomerization of the bis(η3-allyl)nickel complex in different solvents (n-hexane, benzene, toluene, THF) has been modeled by the DFT-PBE method. According to calculations, in all cases, isomerization occurs in three stages by the η3-η1-η3 mechanism. The rate-limiting stage is the stage of rotation of the vinyl moiety in the η1-allyl intermediate.
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