Rationalizing current strategies to protect N-heterocyclic carbene-based ruthenium catalysts active in olefin metathesis from C-H (de)activation

Defending second generation Ru-catalysts in olefin metathesis from C-H (de)activation reactions requires precise catalyst design strategies. Computer simulations are used here to rationalize precisely the role of the currently used catalyst structural modifications, and the way these modifications cooperate.