The right computational recipe for olefin metathesis with ru-based catalysts: the whole mechanism of ring-closing olefin metathesis

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orcId Poater Teixidor, Albert​ researcherId Poater Teixidor, Albert​ scopusId Poater Teixidor, Albert​ ​
Poater Teixidor, Albert
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Pump, Eva
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Vummaleti, Sai Vikrama Chaitanya
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Cavallo, Luigi
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The initiation mechanism of ruthenium methylidene complexes was studied detailing mechanistic insights of all involved reaction steps within a classical olefin metathesis pathway. Computational studies reached a good agreement with the rarely available experimental data and even enabled to complement them. As a result, a highly accurate computational and rather cheap recipe is presented ​
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