Density Functional Theory (DFT) calculations are used for the examination of cross metathesis reactions leading to the most comprehensible product has been conducted to uncover computationally the origin of the chemo-, regio- and stereoselectivity.[1] The comparison between the relative stabilities of all involved intermediates and products suggests the probability for the respective pathway.[2] Additionally, the respective transition states for each reaction are the key to predicting the regio- and stereoselectivity because these species define the energy barriers needed to be overcome to form the new olefin as final product. The broad range of studied reactions allows for concluding in detail the points to pay attention and thus gives a general recipe to better understand the chemo-, regio- and stereoselectivity in new olefin metathesis reactions, by a web server.[3]<br/><br/>

Evolution of reactivity of olefin metathesis of Ru, and a step forward to other metals

253rd National Meeting (2017)

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